N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide

C37H55N3O3 — CID 67517696

IUPACN-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide
SMILESC=CC(=O)Nc1ccc(CCCC(=O)NCCCCCC(=O)Nc2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H55N3O3/c1-3-5-6-7-8-9-10-11-12-14-18-31-22-28-34(29-23-31)40-37(43)20-15-13-16-30-38-36(42)21-17-19-32-24-26-33(27-25-32)39-35(41)4-2/h4,22-29H,2-3,5-21,30H2,1H3,(H,38,42)(H,39,41)(H,40,43)
InChIKeyIPSJFKGUHWGPAN-UHFFFAOYSA-N
MW589.87 g/mol
LogP8.91
Rot. Bonds24

About N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide

N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide (PubChem CID 67517696) has the molecular formula C37H55N3O3 and a molecular weight of 589.87 g/mol. Its IUPAC name is N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide.

Molecular Properties

Compound NameN-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide
PubChem CID67517696
Molecular FormulaC37H55N3O3
Molecular Weight589.87 g/mol
Exact Mass589.42
IUPAC NameN-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide
SMILESC=CC(=O)Nc1ccc(CCCC(=O)NCCCCCC(=O)Nc2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H55N3O3/c1-3-5-6-7-8-9-10-11-12-14-18-31-22-28-34(29-23-31)40-37(43)20-15-13-16-30-38-36(42)21-17-19-32-24-26-33(27-25-32)39-35(41)4-2/h4,22-29H,2-3,5-21,30H2,1H3,(H,38,42)(H,39,41)(H,40,43)
InChIKeyIPSJFKGUHWGPAN-UHFFFAOYSA-N
XLogP8.91
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.87
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-heptylphenyl)heptanamide
CID 101077737
N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide
CID 140841449
N-[12-(4-hydroxyanilino)-12-oxododecyl]tridecanamide
CID 59961365
N-[6-(4-hydroxyanilino)-6-oxohexyl]octadecanamide
CID 59961397
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
N-(4-phenylbutyl)hexanamide
CID 4985988
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
N-(4-butylphenyl)-6-(propan-2-ylsulfonylamino)hexanamide
CID 20630493
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944

Frequently Asked Questions

What is the IUPAC name of N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide?
The IUPAC name of N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide (CID 67517696) is N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide.
What is the SMILES notation for N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide?
The canonical SMILES for N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide is C=CC(=O)Nc1ccc(CCCC(=O)NCCCCCC(=O)Nc2ccc(CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide?
The InChIKey is IPSJFKGUHWGPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O3/c1-3-5-6-7-8-9-10-11-12-14-18-31-22-28-34(29-23-31)40-37(43)20-15-13-16-30-38-36(42)21-17-19-32-24-26-33(27-25-32)39-35(41)4-2/h4,22-29H,2-3,5-21,30H2,1H3,(H,38,42)(H,39,41)(H,40,43).
What are the key properties of N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide?
N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide has a molecular weight of 589.87 g/mol, XLogP of 8.91, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide is sourced from PubChem (CID 67517696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).