(4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one

C17H24ClNO — CID 102282534

IUPAC(4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one
SMILESCC(=O)C[C@H](Nc1ccc(Cl)cc1)C1CCCCCC1
InChIInChI=1S/C17H24ClNO/c1-13(20)12-17(14-6-4-2-3-5-7-14)19-16-10-8-15(18)9-11-16/h8-11,14,17,19H,2-7,12H2,1H3/t17-/m0/s1
InChIKeyCQENWZZFLCBPHR-KRWDZBQOSA-N
MW293.84 g/mol
LogP5.07
Rot. Bonds5

About (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one

(4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one (PubChem CID 102282534) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one
PubChem CID102282534
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name(4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one
SMILESCC(=O)C[C@H](Nc1ccc(Cl)cc1)C1CCCCCC1
InChIInChI=1S/C17H24ClNO/c1-13(20)12-17(14-6-4-2-3-5-7-14)19-16-10-8-15(18)9-11-16/h8-11,14,17,19H,2-7,12H2,1H3/t17-/m0/s1
InChIKeyCQENWZZFLCBPHR-KRWDZBQOSA-N
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloroanilino)-2-cyclopentylethanol
CID 62072297
5-acetamido-N-(2-amino-1-cyclohexylethyl)-2-fluorobenzamide
CID 119589312
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one
CID 46906231
2-(4-chloroanilino)-2-cyclopropylacetic acid
CID 61310557
N-(1-cyclopropyl-3-oxobutyl)acetamide
CID 13286853
2-(4-chloroanilino)-2-cyclopentylacetonitrile
CID 62071071
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate
CID 135055916
N'-(4-chlorophenyl)-N-cyclohexylpropanediamide
CID 108942605
N-(4-chlorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine
CID 65382991
N-(4-chlorophenyl)-2-(cyclohexylamino)acetamide
CID 788648

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one?
The IUPAC name of (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one (CID 102282534) is (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one.
What is the SMILES notation for (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one?
The canonical SMILES for (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one is CC(=O)C[C@H](Nc1ccc(Cl)cc1)C1CCCCCC1.
What is the InChIKey of (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one?
The InChIKey is CQENWZZFLCBPHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-13(20)12-17(14-6-4-2-3-5-7-14)19-16-10-8-15(18)9-11-16/h8-11,14,17,19H,2-7,12H2,1H3/t17-/m0/s1.
What are the key properties of (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one?
(4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one has a molecular weight of 293.84 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one is sourced from PubChem (CID 102282534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).