N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide

C24H28N2O4 — CID 60535477

IUPACN-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)cc1OC
InChIInChI=1S/C24H28N2O4/c1-29-21-12-10-17(15-22(21)30-2)11-13-23(27)25-16-18-6-5-9-20(14-18)26-24(28)19-7-3-4-8-19/h5-6,9-15,19H,3-4,7-8,16H2,1-2H3,(H,25,27)(H,26,28)/b13-11+
InChIKeyXNMKDPMLRQADIP-ACCUITESSA-N
MW408.50 g/mol
LogP4.16
Rot. Bonds8

About N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 60535477) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID60535477
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC NameN-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)cc1OC
InChIInChI=1S/C24H28N2O4/c1-29-21-12-10-17(15-22(21)30-2)11-13-23(27)25-16-18-6-5-9-20(14-18)26-24(28)19-7-3-4-8-19/h5-6,9-15,19H,3-4,7-8,16H2,1-2H3,(H,25,27)(H,26,28)/b13-11+
InChIKeyXNMKDPMLRQADIP-ACCUITESSA-N
XLogP4.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 46808204
N-[3-[[3-(3-methylphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866422
N-[3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535568
N-[3-[[3-(4-ethoxyphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866423
N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535387
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-2,5-dimethoxybenzamide
CID 55894677
N-[3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 55573525
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55982902
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide
CID 46761569
N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55864061

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide (CID 60535477) is N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide is COc1ccc(/C=C/C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)cc1OC.
What is the InChIKey of N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is XNMKDPMLRQADIP-ACCUITESSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-29-21-12-10-17(15-22(21)30-2)11-13-23(27)25-16-18-6-5-9-20(14-18)26-24(28)19-7-3-4-8-19/h5-6,9-15,19H,3-4,7-8,16H2,1-2H3,(H,25,27)(H,26,28)/b13-11+.
What are the key properties of N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 408.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 60535477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).