(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one

C20H22ClNO — CID 139241341

IUPAC(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
SMILESCc1ccc(N[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C20H22ClNO/c1-14-6-12-17(13-7-14)22-20(15-8-10-16(21)11-9-15)18-4-2-3-5-19(18)23/h6-13,18,20,22H,2-5H2,1H3/t18-,20+/m1/s1
InChIKeyNNDVYCHCSMTVQR-QUCCMNQESA-N
MW327.86 g/mol
LogP5.56
Rot. Bonds4

About (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one

(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one (PubChem CID 139241341) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
PubChem CID139241341
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
SMILESCc1ccc(N[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C20H22ClNO/c1-14-6-12-17(13-7-14)22-20(15-8-10-16(21)11-9-15)18-4-2-3-5-19(18)23/h6-13,18,20,22H,2-5H2,1H3/t18-,20+/m1/s1
InChIKeyNNDVYCHCSMTVQR-QUCCMNQESA-N
XLogP5.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.86
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(R)-(4-chloroanilino)-phenylmethyl]cyclohexan-1-one
CID 851711
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
(2S)-2-[(R)-(4-fluorophenyl)-(4-methylanilino)methyl]cyclopentan-1-one
CID 7207153
(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one
CID 102017033
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
(2R)-2-[(R)-anilino-(2,4-dichlorophenyl)methyl]cyclohexan-1-one
CID 102187567
(2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one
CID 7034207
(2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one
CID 102187564
2-[anilino-(2-chlorophenyl)methyl]cyclohexan-1-one
CID 74412349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one (CID 139241341) is (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one is Cc1ccc(N[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCCC2=O)cc1.
What is the InChIKey of (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one?
The InChIKey is NNDVYCHCSMTVQR-QUCCMNQESA-N. The full InChI is InChI=1S/C20H22ClNO/c1-14-6-12-17(13-7-14)22-20(15-8-10-16(21)11-9-15)18-4-2-3-5-19(18)23/h6-13,18,20,22H,2-5H2,1H3/t18-,20+/m1/s1.
What are the key properties of (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one?
(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one has a molecular weight of 327.86 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one is sourced from PubChem (CID 139241341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).