(1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide

C18H23N3O3 — CID 138497378

IUPAC(1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@H]1CCCCC1NC(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H23N3O3/c19-18(24)14-8-4-5-9-15(14)21-17(23)12-20-16(22)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15H,4-5,8-9,12H2,(H2,19,24)(H,20,22)(H,21,23)/b11-10+/t14-,15?/m0/s1
InChIKeyKOELGJKRTYEDCR-IYQOPPGGSA-N
MW329.40 g/mol
LogP0.98
Rot. Bonds6

About (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide

(1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 138497378) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide
PubChem CID138497378
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@H]1CCCCC1NC(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H23N3O3/c19-18(24)14-8-4-5-9-15(14)21-17(23)12-20-16(22)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15H,4-5,8-9,12H2,(H2,19,24)(H,20,22)(H,21,23)/b11-10+/t14-,15?/m0/s1
InChIKeyKOELGJKRTYEDCR-IYQOPPGGSA-N
XLogP0.98
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[2-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 129442354
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-phenylprop-2-enamide
CID 103751614
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 11934989
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 32968682
(E)-N-[2-oxo-2-(prop-2-enylamino)ethyl]-3-phenylprop-2-enamide
CID 9442241
N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 171146740
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578317

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide (CID 138497378) is (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide is NC(=O)[C@H]1CCCCC1NC(=O)CNC(=O)/C=C/c1ccccc1.
What is the InChIKey of (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is KOELGJKRTYEDCR-IYQOPPGGSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-18(24)14-8-4-5-9-15(14)21-17(23)12-20-16(22)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15H,4-5,8-9,12H2,(H2,19,24)(H,20,22)(H,21,23)/b11-10+/t14-,15?/m0/s1.
What are the key properties of (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide?
(1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 138497378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).