(2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide

C26H35N3O2 — CID 51945000

IUPAC(2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1
InChIInChI=1S/C26H35N3O2/c1-28(22-10-4-3-5-11-22)19-21-9-6-7-12-24(21)27-26(30)29-18-8-13-25(29)20-14-16-23(31-2)17-15-20/h6-7,9,12,14-17,22,25H,3-5,8,10-11,13,18-19H2,1-2H3,(H,27,30)/t25-/m0/s1
InChIKeyVEHMVHAPCVINFD-VWLOTQADSA-N
MW421.59 g/mol
LogP5.83
Rot. Bonds6

About (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide

(2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 51945000) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID51945000
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1
InChIInChI=1S/C26H35N3O2/c1-28(22-10-4-3-5-11-22)19-21-9-6-7-12-24(21)27-26(30)29-18-8-13-25(29)20-14-16-23(31-2)17-15-20/h6-7,9,12,14-17,22,25H,3-5,8,10-11,13,18-19H2,1-2H3,(H,27,30)/t25-/m0/s1
InChIKeyVEHMVHAPCVINFD-VWLOTQADSA-N
XLogP5.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2-methoxyphenyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 41013165
(2S)-2-(4-fluorophenyl)-N-[2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 94081557
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 41327154
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 78873256
2-(2,5-dimethoxyphenyl)-N-[2-(phenoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 60543502
N-(2-bromophenyl)-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 86986350
2-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138993640
(2S)-2-(2,4-dimethoxyphenyl)-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 30238687

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide (CID 51945000) is (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide is COc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1.
What is the InChIKey of (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is VEHMVHAPCVINFD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-28(22-10-4-3-5-11-22)19-21-9-6-7-12-24(21)27-26(30)29-18-8-13-25(29)20-14-16-23(31-2)17-15-20/h6-7,9,12,14-17,22,25H,3-5,8,10-11,13,18-19H2,1-2H3,(H,27,30)/t25-/m0/s1.
What are the key properties of (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
(2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 51945000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).