1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea

C20H24N4O2 — CID 121231456

IUPAC1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea
SMILESNc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1
InChIKeyDBVKUBKWQMJAPI-GOSISDBHSA-N
MW352.44 g/mol
LogP2.43
Rot. Bonds5

About 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea

1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea (PubChem CID 121231456) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea
PubChem CID121231456
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea
SMILESNc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1
InChIKeyDBVKUBKWQMJAPI-GOSISDBHSA-N
XLogP2.43
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-Aminobenzyl)-3-{2-[(2r)-2-(2-Bromophenyl)pyrrolidin-1-Yl]-2-Oxoethyl}urea
CID 67255983
2-(4-Amino-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 9997232
2-(2,5-dioxoimidazolidin-1-yl)-N-(p-tolyl)acetamide
CID 2162395
Gnf-PF-3071
CID 4532985
1-(4-Aminobenzyl)-3-(2-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-2-Oxoethyl)urea
CID 72771087
1-(4-Aminobenzyl)-3-[2-Oxo-2-(Pyrrolidin-1-Yl)ethyl]urea
CID 53261396
1-(4-Methylphenyl)-3-[(4-methylphenyl)amino]pyrrolidine-2,5-dione
CID 2927700
N-{2-[4-(4-ethylphenyl)-1-piperazinyl]ethyl}-N'-phenylurea
CID 1256791
N-(cyclohexylcarbamoyl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 2078434
Pyrrolidine-1,2-dicarboxylic acid 2-(4-methyl-benzylamide) 1-p-tolylamide
CID 3221243
N-(cyclohexylcarbamoyl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 3609423
1-[2-(Dimethylamino)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 3908392

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea (CID 121231456) is 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea is Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea?
The InChIKey is DBVKUBKWQMJAPI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea?
1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea has a molecular weight of 352.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 121231456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).