N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide

C21H30N2O3 — CID 123189621

IUPACN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
SMILESC=CC(C(=O)NC(Cc1ccccc1)C(=O)NC1CCCCC1)C(C)O
InChIInChI=1S/C21H30N2O3/c1-3-18(15(2)24)20(25)23-19(14-16-10-6-4-7-11-16)21(26)22-17-12-8-5-9-13-17/h3-4,6-7,10-11,15,17-19,24H,1,5,8-9,12-14H2,2H3,(H,22,26)(H,23,25)
InChIKeyOHLTXAMNYNISKV-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.35
Rot. Bonds8

About N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide (PubChem CID 123189621) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
PubChem CID123189621
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
SMILESC=CC(C(=O)NC(Cc1ccccc1)C(=O)NC1CCCCC1)C(C)O
InChIInChI=1S/C21H30N2O3/c1-3-18(15(2)24)20(25)23-19(14-16-10-6-4-7-11-16)21(26)22-17-12-8-5-9-13-17/h3-4,6-7,10-11,15,17-19,24H,1,5,8-9,12-14H2,2H3,(H,22,26)(H,23,25)
InChIKeyOHLTXAMNYNISKV-UHFFFAOYSA-N
XLogP2.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242
ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
CID 135018453
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
(2S)-N-cyclopropyl-2-[[(2R)-2-methylsulfanylpropanoyl]amino]-3-phenylpropanamide
CID 95291680
(4R)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxamide
CID 10550753
2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 101156220
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
N-cyclopropyl-2-[[2-(1-hydroxycyclohexyl)acetyl]amino]-3-phenylpropanamide
CID 111332048
methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 7326241
methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 41263636
(2S)-N-cyclopropyl-2-[[(2S)-2-(2-ethoxyethoxy)propanoyl]amino]-3-phenylpropanamide
CID 95159522
(2S)-N-cyclopentyl-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 6667454

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide (CID 123189621) is N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide is C=CC(C(=O)NC(Cc1ccccc1)C(=O)NC1CCCCC1)C(C)O.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide?
The InChIKey is OHLTXAMNYNISKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-18(15(2)24)20(25)23-19(14-16-10-6-4-7-11-16)21(26)22-17-12-8-5-9-13-17/h3-4,6-7,10-11,15,17-19,24H,1,5,8-9,12-14H2,2H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide?
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide has a molecular weight of 358.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide is sourced from PubChem (CID 123189621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).