1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane

C49H82N4O8S — CID 178063215

IUPAC1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane
SMILESCC(=C1CCC1)C(NC(=O)C1(C#N)CC1)C(C)(C)C.CCCCCCC(C)C.CCOCCOCCOCCOCCOCCOc1cc(-c2sn(C)c2C)ccc1CNC=O
InChIInChI=1S/C24H38N2O7S.C16H24N2O.C9H20/c1-4-28-7-8-29-9-10-30-11-12-31-13-14-32-15-16-33-23-17-21(24-20(2)26(3)34-24)5-6-22(23)18-25-19-27;1-11(12-6-5-7-12)13(15(2,3)4)18-14(19)16(10-17)8-9-16;1-4-5-6-7-8-9(2)3/h5-6,17,19H,4,7-16,18H2,1-3H3,(H,25,27);13H,5-9H2,1-4H3,(H,18,19);9H,4-8H2,1-3H3
InChIKeyAKYZJMKSEXKYMJ-UHFFFAOYSA-N
MW887.28 g/mol
LogP9.72
Rot. Bonds29

About 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane

1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane (PubChem CID 178063215) has the molecular formula C49H82N4O8S and a molecular weight of 887.28 g/mol. Its IUPAC name is 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane.

Molecular Properties

Compound Name1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane
PubChem CID178063215
Molecular FormulaC49H82N4O8S
Molecular Weight887.28 g/mol
Exact Mass886.59
IUPAC Name1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane
SMILESCC(=C1CCC1)C(NC(=O)C1(C#N)CC1)C(C)(C)C.CCCCCCC(C)C.CCOCCOCCOCCOCCOCCOc1cc(-c2sn(C)c2C)ccc1CNC=O
InChIInChI=1S/C24H38N2O7S.C16H24N2O.C9H20/c1-4-28-7-8-29-9-10-30-11-12-31-13-14-32-15-16-33-23-17-21(24-20(2)26(3)34-24)5-6-22(23)18-25-19-27;1-11(12-6-5-7-12)13(15(2,3)4)18-14(19)16(10-17)8-9-16;1-4-5-6-7-8-9(2)3/h5-6,17,19H,4,7-16,18H2,1-3H3,(H,25,27);13H,5-9H2,1-4H3,(H,18,19);9H,4-8H2,1-3H3
InChIKeyAKYZJMKSEXKYMJ-UHFFFAOYSA-N
XLogP9.72
TPSA142.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.28
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane?
The IUPAC name of 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane (CID 178063215) is 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane.
What is the SMILES notation for 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane?
The canonical SMILES for 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane is CC(=C1CCC1)C(NC(=O)C1(C#N)CC1)C(C)(C)C.CCCCCCC(C)C.CCOCCOCCOCCOCCOCCOc1cc(-c2sn(C)c2C)ccc1CNC=O.
What is the InChIKey of 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane?
The InChIKey is AKYZJMKSEXKYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O7S.C16H24N2O.C9H20/c1-4-28-7-8-29-9-10-30-11-12-31-13-14-32-15-16-33-23-17-21(24-20(2)26(3)34-24)5-6-22(23)18-25-19-27;1-11(12-6-5-7-12)13(15(2,3)4)18-14(19)16(10-17)8-9-16;1-4-5-6-7-8-9(2)3/h5-6,17,19H,4,7-16,18H2,1-3H3,(H,25,27);13H,5-9H2,1-4H3,(H,18,19);9H,4-8H2,1-3H3.
What are the key properties of 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane?
1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane has a molecular weight of 887.28 g/mol, XLogP of 9.72, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-cyclobutylidene-2,2-dimethylpentan-3-yl)cyclopropane-1-carboxamide;N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide;2-methyloctane is sourced from PubChem (CID 178063215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).