(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C24H35N3O2 — CID 60586113

IUPAC(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCN(C)CCN(CC1CCCCC1)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C24H35N3O2/c1-25(2)17-18-26(19-21-7-4-3-5-8-21)23(28)15-12-20-10-13-22(14-11-20)27-16-6-9-24(27)29/h10-15,21H,3-9,16-19H2,1-2H3/b15-12+
InChIKeyJKEYGFDIHSAQPT-NTCAYCPXSA-N
MW397.56 g/mol
LogP3.80
Rot. Bonds8

About (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 60586113) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID60586113
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCN(C)CCN(CC1CCCCC1)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C24H35N3O2/c1-25(2)17-18-26(19-21-7-4-3-5-8-21)23(28)15-12-20-10-13-22(14-11-20)27-16-6-9-24(27)29/h10-15,21H,3-9,16-19H2,1-2H3/b15-12+
InChIKeyJKEYGFDIHSAQPT-NTCAYCPXSA-N
XLogP3.80
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76870512
(E)-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 111543256
2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
CID 126786563
1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 110886824
(E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 134011628
(E)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41464447
1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 166255507
2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid
CID 126796017
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 60584561
(E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55498850

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 60586113) is (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is CN(C)CCN(CC1CCCCC1)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is JKEYGFDIHSAQPT-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-25(2)17-18-26(19-21-7-4-3-5-8-21)23(28)15-12-20-10-13-22(14-11-20)27-16-6-9-24(27)29/h10-15,21H,3-9,16-19H2,1-2H3/b15-12+.
What are the key properties of (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 397.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 60586113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).