N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide

C18H22ClNO3 — CID 54551967

IUPACN-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide
SMILESO=CC(Cl)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C18H22ClNO3/c19-15(12-21)17(22)16(11-13-7-3-1-4-8-13)20-18(23)14-9-5-2-6-10-14/h1,3-4,7-8,12,14-16H,2,5-6,9-11H2,(H,20,23)/t15?,16-/m0/s1
InChIKeyZKNIFUQQQORWJK-LYKKTTPLSA-N
MW335.83 g/mol
LogP2.67
Rot. Bonds7

About N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide

N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide (PubChem CID 54551967) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide
PubChem CID54551967
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC NameN-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide
SMILESO=CC(Cl)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C18H22ClNO3/c19-15(12-21)17(22)16(11-13-7-3-1-4-8-13)20-18(23)14-9-5-2-6-10-14/h1,3-4,7-8,12,14-16H,2,5-6,9-11H2,(H,20,23)/t15?,16-/m0/s1
InChIKeyZKNIFUQQQORWJK-LYKKTTPLSA-N
XLogP2.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
N-(1-chloro-3-phenylpropan-2-yl)cyclopentanecarboxamide
CID 113272332
N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-cyclohexylpiperidine-4-carboxamide
CID 156607431
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide
CID 143582761

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide (CID 54551967) is N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide is O=CC(Cl)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1.
What is the InChIKey of N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide?
The InChIKey is ZKNIFUQQQORWJK-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H22ClNO3/c19-15(12-21)17(22)16(11-13-7-3-1-4-8-13)20-18(23)14-9-5-2-6-10-14/h1,3-4,7-8,12,14-16H,2,5-6,9-11H2,(H,20,23)/t15?,16-/m0/s1.
What are the key properties of N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide?
N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide has a molecular weight of 335.83 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-chloro-3,5-dioxo-1-phenylpentan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 54551967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).