cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide

C24H25N3O2 — CID 10178290

IUPACcis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide
SMILESN#C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)/C=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25N3O2/c25-17-22(19-11-5-2-6-12-19)27-24(29)20-13-7-8-14-21(20)26-23(28)16-15-18-9-3-1-4-10-18/h1-6,9-12,15-16,20-22H,7-8,13-14H2,(H,26,28)(H,27,29)/b16-15-/t20-,21+,22+/m1/s1
InChIKeyBZIRYAILDLIZHP-HNQXNCMESA-N
MW387.48 g/mol
LogP3.76
Rot. Bonds6

About cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide

cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide (PubChem CID 10178290) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide
PubChem CID10178290
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Namecis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide
SMILESN#C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)/C=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25N3O2/c25-17-22(19-11-5-2-6-12-19)27-24(29)20-13-7-8-14-21(20)26-23(28)16-15-18-9-3-1-4-10-18/h1-6,9-12,15-16,20-22H,7-8,13-14H2,(H,26,28)(H,27,29)/b16-15-/t20-,21+,22+/m1/s1
InChIKeyBZIRYAILDLIZHP-HNQXNCMESA-N
XLogP3.76
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

benzyl N-[(1R)-2-[[(R)-cyano(phenyl)methyl]carbamoyl]cyclohexyl]carbamate
CID 10111041
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 9246098
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
1-[cyano(phenyl)methyl]-3-cyclohexylurea
CID 54904474
N-[cyano(phenyl)methyl]oxane-2-carboxamide
CID 62214242
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-phenylprop-2-enamide
CID 103751614
(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
CID 138380557
N-[cyano(phenyl)methyl]-4-methylcyclohexane-1-carboxamide
CID 79005788

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide (CID 10178290) is cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide is N#C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)/C=C\c1ccccc1)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide?
The InChIKey is BZIRYAILDLIZHP-HNQXNCMESA-N. The full InChI is InChI=1S/C24H25N3O2/c25-17-22(19-11-5-2-6-12-19)27-24(29)20-13-7-8-14-21(20)26-23(28)16-15-18-9-3-1-4-10-18/h1-6,9-12,15-16,20-22H,7-8,13-14H2,(H,26,28)(H,27,29)/b16-15-/t20-,21+,22+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide?
cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(R)-cyano(phenyl)methyl]-2-[[(Z)-3-phenylprop-2-enoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 10178290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).