ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol

C25H48N4O4 — CID 167491560

IUPACethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol
SMILESCC.CC(C)CCOC(C)(C)Cn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1.CC(C)CO
InChIInChI=1S/C19H32N4O3.C4H10O.C2H6/c1-14(2)9-10-26-19(5,6)13-23-12-16(21-22-23)11-20-18(25)8-7-17(24)15(3)4;1-4(2)3-5;1-2/h7-8,12,14-15H,9-11,13H2,1-6H3,(H,20,25);4-5H,3H2,1-2H3;1-2H3/b8-7+;;
InChIKeySVCNHFIKBRCZRH-MIIBGCIDSA-N
MW468.68 g/mol
LogP4.18
Rot. Bonds12

About ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol

ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol (PubChem CID 167491560) has the molecular formula C25H48N4O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol.

Molecular Properties

Compound Nameethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol
PubChem CID167491560
Molecular FormulaC25H48N4O4
Molecular Weight468.68 g/mol
Exact Mass468.37
IUPAC Nameethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol
SMILESCC.CC(C)CCOC(C)(C)Cn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1.CC(C)CO
InChIInChI=1S/C19H32N4O3.C4H10O.C2H6/c1-14(2)9-10-26-19(5,6)13-23-12-16(21-22-23)11-20-18(25)8-7-17(24)15(3)4;1-4(2)3-5;1-2/h7-8,12,14-15H,9-11,13H2,1-6H3,(H,20,25);4-5H,3H2,1-2H3;1-2H3/b8-7+;;
InChIKeySVCNHFIKBRCZRH-MIIBGCIDSA-N
XLogP4.18
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.68
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol
CID 167448139
4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 142346814
ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
CID 167447993
(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420731
ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
CID 178007945
(Z)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420656
propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
CID 170044800
(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167221489
2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen
CID 178007764
2-[4-[(5-methylhexan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268833
(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide
CID 163756151
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol?
The IUPAC name of ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol (CID 167491560) is ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol.
What is the SMILES notation for ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol?
The canonical SMILES for ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol is CC.CC(C)CCOC(C)(C)Cn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1.CC(C)CO.
What is the InChIKey of ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol?
The InChIKey is SVCNHFIKBRCZRH-MIIBGCIDSA-N. The full InChI is InChI=1S/C19H32N4O3.C4H10O.C2H6/c1-14(2)9-10-26-19(5,6)13-23-12-16(21-22-23)11-20-18(25)8-7-17(24)15(3)4;1-4(2)3-5;1-2/h7-8,12,14-15H,9-11,13H2,1-6H3,(H,20,25);4-5H,3H2,1-2H3;1-2H3/b8-7+;;.
What are the key properties of ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol?
ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol has a molecular weight of 468.68 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol is sourced from PubChem (CID 167491560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).