N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide

C33H45N3O3 — CID 140841449

IUPACN-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide
SMILESC=CC(=O)Nc1ccc(CCCC(=O)/N=C/C(=O)Nc2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C33H45N3O3/c1-3-5-6-7-8-9-10-11-12-13-15-27-18-24-30(25-19-27)36-33(39)26-34-32(38)17-14-16-28-20-22-29(23-21-28)35-31(37)4-2/h4,18-26H,2-3,5-17H2,1H3,(H,35,37)(H,36,39)/b34-26+
InChIKeyYGMIVODDLOAWCM-JJNGWGCYSA-N
MW531.74 g/mol
LogP7.83
Rot. Bonds19

About N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide

N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide (PubChem CID 140841449) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide.

Molecular Properties

Compound NameN-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide
PubChem CID140841449
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC NameN-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide
SMILESC=CC(=O)Nc1ccc(CCCC(=O)/N=C/C(=O)Nc2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C33H45N3O3/c1-3-5-6-7-8-9-10-11-12-13-15-27-18-24-30(25-19-27)36-33(39)26-34-32(38)17-14-16-28-20-22-29(23-21-28)35-31(37)4-2/h4,18-26H,2-3,5-17H2,1H3,(H,35,37)(H,36,39)/b34-26+
InChIKeyYGMIVODDLOAWCM-JJNGWGCYSA-N
XLogP7.83
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide
CID 67517696
N-(4-butylphenyl)-2-hydroxyiminoacetamide
CID 53405867
N-(4-heptylphenyl)heptanamide
CID 101077737
N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166427310
N-(4-tetradecylphenyl)undec-2-enamide
CID 167433428
N-(4-octylphenyl)undec-2-enamide
CID 167433429
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586
N'-(4-dodecylphenyl)oxamide
CID 118096540
1-(4-heptylphenyl)-3-propylurea
CID 142021842
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide?
The IUPAC name of N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide (CID 140841449) is N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide.
What is the SMILES notation for N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide?
The canonical SMILES for N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide is C=CC(=O)Nc1ccc(CCCC(=O)/N=C/C(=O)Nc2ccc(CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide?
The InChIKey is YGMIVODDLOAWCM-JJNGWGCYSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-3-5-6-7-8-9-10-11-12-13-15-27-18-24-30(25-19-27)36-33(39)26-34-32(38)17-14-16-28-20-22-29(23-21-28)35-31(37)4-2/h4,18-26H,2-3,5-17H2,1H3,(H,35,37)(H,36,39)/b34-26+.
What are the key properties of N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide?
N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide has a molecular weight of 531.74 g/mol, XLogP of 7.83, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide is sourced from PubChem (CID 140841449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).