(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone

C21H31NO2 — CID 134950990

IUPAC(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone
SMILESCOc1ccc(N[C@H](C(=O)C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C21H31NO2/c1-24-19-14-12-18(13-15-19)22-20(16-8-4-2-5-9-16)21(23)17-10-6-3-7-11-17/h12-17,20,22H,2-11H2,1H3/t20-/m0/s1
InChIKeyKPQBFTGDMZEMBY-FQEVSTJZSA-N
MW329.48 g/mol
LogP5.21
Rot. Bonds6

About (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone

(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone (PubChem CID 134950990) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone.

Molecular Properties

Compound Name(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone
PubChem CID134950990
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone
SMILESCOc1ccc(N[C@H](C(=O)C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C21H31NO2/c1-24-19-14-12-18(13-15-19)22-20(16-8-4-2-5-9-16)21(23)17-10-6-3-7-11-17/h12-17,20,22H,2-11H2,1H3/t20-/m0/s1
InChIKeyKPQBFTGDMZEMBY-FQEVSTJZSA-N
XLogP5.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-cyclohexylethyl]-4-methoxyaniline
CID 101388874
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
N-[(1S)-1-cyclohexylprop-2-enyl]-4-methoxyaniline
CID 102346213
N-(1-cyclohexylprop-2-enyl)-4-methoxyaniline
CID 175468474
ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate
CID 135055916
cyclohexyl 2-(4-methoxyanilino)propanoate
CID 175094894
tert-butyl 2-cyclohexyl-2-(4-methylanilino)acetate
CID 154630207
4-(cyclopentanecarbonylamino)-N-(4-methoxyphenyl)benzamide
CID 2677112
methyl 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetate
CID 54889486
2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid
CID 107132999
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone?
The IUPAC name of (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone (CID 134950990) is (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone.
What is the SMILES notation for (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone?
The canonical SMILES for (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone is COc1ccc(N[C@H](C(=O)C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone?
The InChIKey is KPQBFTGDMZEMBY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31NO2/c1-24-19-14-12-18(13-15-19)22-20(16-8-4-2-5-9-16)21(23)17-10-6-3-7-11-17/h12-17,20,22H,2-11H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone?
(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone has a molecular weight of 329.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone is sourced from PubChem (CID 134950990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).