N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate

C118H211N9O7 — CID 159188630

IUPACN-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCC(C(=O)N1CCOCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NCc1ccccc1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NCc1ccccn1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OCc1ccccn1)C(C)(C)C.CC(C)(C)CCCCC(CNCc1ccccn1)C(C)(C)C.CN1CCN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C21H35NO.C20H34N2O.C20H36N2.C20H33NO2.C19H38N2O.C18H35NO2/c1-20(2,3)15-11-10-14-18(21(4,5)6)19(23)22-16-17-12-8-7-9-13-17;1-19(2,3)13-9-7-12-17(20(4,5)6)18(23)22-15-16-11-8-10-14-21-16;1-19(2,3)13-9-7-11-17(20(4,5)6)15-21-16-18-12-8-10-14-22-18;1-19(2,3)13-9-7-12-17(20(4,5)6)18(22)23-15-16-11-8-10-14-21-16;1-18(2,3)11-9-8-10-16(19(4,5)6)17(22)21-14-12-20(7)13-15-21;1-17(2,3)10-8-7-9-15(18(4,5)6)16(20)19-11-13-21-14-12-19/h7-9,12-13,18H,10-11,14-16H2,1-6H3,(H,22,23);8,10-11,14,17H,7,9,12-13,15H2,1-6H3,(H,22,23);8,10,12,14,17,21H,7,9,11,13,15-16H2,1-6H3;8,10-11,14,17H,7,9,12-13,15H2,1-6H3;16H,8-15H2,1-7H3;15H,7-14H2,1-6H3
InChIKeyKNUMUAMZKBOSBR-UHFFFAOYSA-N
MW1868.04 g/mol
LogP29.51
Rot. Bonds39

About N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate

N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate (PubChem CID 159188630) has the molecular formula C118H211N9O7 and a molecular weight of 1868.04 g/mol. Its IUPAC name is N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate.

Molecular Properties

Compound NameN-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate
PubChem CID159188630
Molecular FormulaC118H211N9O7
Molecular Weight1868.04 g/mol
Exact Mass1866.64
IUPAC NameN-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCC(C(=O)N1CCOCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NCc1ccccc1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NCc1ccccn1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OCc1ccccn1)C(C)(C)C.CC(C)(C)CCCCC(CNCc1ccccn1)C(C)(C)C.CN1CCN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C21H35NO.C20H34N2O.C20H36N2.C20H33NO2.C19H38N2O.C18H35NO2/c1-20(2,3)15-11-10-14-18(21(4,5)6)19(23)22-16-17-12-8-7-9-13-17;1-19(2,3)13-9-7-12-17(20(4,5)6)18(23)22-15-16-11-8-10-14-21-16;1-19(2,3)13-9-7-11-17(20(4,5)6)15-21-16-18-12-8-10-14-22-18;1-19(2,3)13-9-7-12-17(20(4,5)6)18(22)23-15-16-11-8-10-14-21-16;1-18(2,3)11-9-8-10-16(19(4,5)6)17(22)21-14-12-20(7)13-15-21;1-17(2,3)10-8-7-9-15(18(4,5)6)16(20)19-11-13-21-14-12-19/h7-9,12-13,18H,10-11,14-16H2,1-6H3,(H,22,23);8,10-11,14,17H,7,9,12-13,15H2,1-6H3,(H,22,23);8,10,12,14,17,21H,7,9,11,13,15-16H2,1-6H3;8,10-11,14,17H,7,9,12-13,15H2,1-6H3;16H,8-15H2,1-7H3;15H,7-14H2,1-6H3
InChIKeyKNUMUAMZKBOSBR-UHFFFAOYSA-N
XLogP29.51
TPSA188.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001868.04
LogP ≤ 529.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate?
The IUPAC name of N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate (CID 159188630) is N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate.
What is the SMILES notation for N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate?
The canonical SMILES for N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate is CC(C)(C)CCCCC(C(=O)N1CCOCC1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NCc1ccccc1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)NCc1ccccn1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OCc1ccccn1)C(C)(C)C.CC(C)(C)CCCCC(CNCc1ccccn1)C(C)(C)C.CN1CCN(C(=O)C(CCCCC(C)(C)C)C(C)(C)C)CC1.
What is the InChIKey of N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate?
The InChIKey is KNUMUAMZKBOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO.C20H34N2O.C20H36N2.C20H33NO2.C19H38N2O.C18H35NO2/c1-20(2,3)15-11-10-14-18(21(4,5)6)19(23)22-16-17-12-8-7-9-13-17;1-19(2,3)13-9-7-12-17(20(4,5)6)18(23)22-15-16-11-8-10-14-21-16;1-19(2,3)13-9-7-11-17(20(4,5)6)15-21-16-18-12-8-10-14-22-18;1-19(2,3)13-9-7-12-17(20(4,5)6)18(22)23-15-16-11-8-10-14-21-16;1-18(2,3)11-9-8-10-16(19(4,5)6)17(22)21-14-12-20(7)13-15-21;1-17(2,3)10-8-7-9-15(18(4,5)6)16(20)19-11-13-21-14-12-19/h7-9,12-13,18H,10-11,14-16H2,1-6H3,(H,22,23);8,10-11,14,17H,7,9,12-13,15H2,1-6H3,(H,22,23);8,10,12,14,17,21H,7,9,11,13,15-16H2,1-6H3;8,10-11,14,17H,7,9,12-13,15H2,1-6H3;16H,8-15H2,1-7H3;15H,7-14H2,1-6H3.
What are the key properties of N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate?
N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate has a molecular weight of 1868.04 g/mol, XLogP of 29.51, 39 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-tert-butyl-7,7-dimethyloctanamide;2-tert-butyl-7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one;2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octanamide;2-tert-butyl-7,7-dimethyl-N-(pyridin-2-ylmethyl)octan-1-amine;pyridin-2-ylmethyl 2-tert-butyl-7,7-dimethyloctanoate is sourced from PubChem (CID 159188630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).