3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide

C25H27N3O2 — CID 86903980

IUPAC3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C(NC(=O)N2CCC(Nc3ccccc3)C2)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O2/c1-30-23-14-12-20(13-15-23)24(19-8-4-2-5-9-19)27-25(29)28-17-16-22(18-28)26-21-10-6-3-7-11-21/h2-15,22,24,26H,16-18H2,1H3,(H,27,29)
InChIKeyKTHBBXBQXXBBJZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.68
Rot. Bonds6

About 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide

3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide (PubChem CID 86903980) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide
PubChem CID86903980
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C(NC(=O)N2CCC(Nc3ccccc3)C2)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O2/c1-30-23-14-12-20(13-15-23)24(19-8-4-2-5-9-19)27-25(29)28-17-16-22(18-28)26-21-10-6-3-7-11-21/h2-15,22,24,26H,16-18H2,1H3,(H,27,29)
InChIKeyKTHBBXBQXXBBJZ-UHFFFAOYSA-N
XLogP4.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-(4-methoxyphenyl)-phenylmethyl]morpholine-4-carboxamide
CID 94513081
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
N-[2-(3-anilinopyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 56504081
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
1-[4-(3-methoxyanilino)piperidin-1-yl]-2,2-diphenylethanone
CID 3570393
4-[4-(4-methoxyphenoxy)anilino]piperidine-1-carboxylic acid
CID 166692462
1-(3-anilinopyrrolidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 56503956
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
2-anilino-N-[bis(4-methoxyphenyl)methyl]acetamide
CID 18197509
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
(3R)-1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 52872809

Frequently Asked Questions

What is the IUPAC name of 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide (CID 86903980) is 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide is COc1ccc(C(NC(=O)N2CCC(Nc3ccccc3)C2)c2ccccc2)cc1.
What is the InChIKey of 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide?
The InChIKey is KTHBBXBQXXBBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-30-23-14-12-20(13-15-23)24(19-8-4-2-5-9-19)27-25(29)28-17-16-22(18-28)26-21-10-6-3-7-11-21/h2-15,22,24,26H,16-18H2,1H3,(H,27,29).
What are the key properties of 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide?
3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-N-[(4-methoxyphenyl)-phenylmethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86903980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).