methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate

C23H37NO3 — CID 171394193

IUPACmethyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate
SMILESCCCCCCC[C@@](Nc1ccc(OC)cc1)(C(=O)OC)C1CCCCC1
InChIInChI=1S/C23H37NO3/c1-4-5-6-7-11-18-23(22(25)27-3,19-12-9-8-10-13-19)24-20-14-16-21(26-2)17-15-20/h14-17,19,24H,4-13,18H2,1-3H3/t23-/m0/s1
InChIKeyZKKQMONFUAYZFJ-QHCPKHFHSA-N
MW375.55 g/mol
LogP5.96
Rot. Bonds11

About methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate

methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate (PubChem CID 171394193) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate
PubChem CID171394193
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Namemethyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate
SMILESCCCCCCC[C@@](Nc1ccc(OC)cc1)(C(=O)OC)C1CCCCC1
InChIInChI=1S/C23H37NO3/c1-4-5-6-7-11-18-23(22(25)27-3,19-12-9-8-10-13-19)24-20-14-16-21(26-2)17-15-20/h14-17,19,24H,4-13,18H2,1-3H3/t23-/m0/s1
InChIKeyZKKQMONFUAYZFJ-QHCPKHFHSA-N
XLogP5.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-(4-methoxyanilino)butanoic acid
CID 64917422
methyl 2-ethyl-2-(4-methoxyanilino)hexanoate
CID 63952851
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
methyl 2-anilino-2-methyloctanoate
CID 54890030
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
(2S)-N-(4-cyclopentyloxyphenyl)-2-ethoxy-2-methylheptanamide
CID 100728161
N-(4-cyclopentyloxyphenyl)-2-ethoxy-2-methylheptanamide
CID 133246722
(2R)-N-(4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 100742668
4-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 19206890
methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate
CID 114276044
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate (CID 171394193) is methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate is CCCCCCC[C@@](Nc1ccc(OC)cc1)(C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate?
The InChIKey is ZKKQMONFUAYZFJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H37NO3/c1-4-5-6-7-11-18-23(22(25)27-3,19-12-9-8-10-13-19)24-20-14-16-21(26-2)17-15-20/h14-17,19,24H,4-13,18H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate?
methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate has a molecular weight of 375.55 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-(4-methoxyanilino)nonanoate is sourced from PubChem (CID 171394193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).