1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

C20H23BrN4O2 — CID 67255983

IUPAC1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESNc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)cc1
InChIInChI=1S/C20H23BrN4O2/c21-17-5-2-1-4-16(17)18-6-3-11-25(18)19(26)13-24-20(27)23-12-14-7-9-15(22)10-8-14/h1-2,4-5,7-10,18H,3,6,11-13,22H2,(H2,23,24,27)/t18-/m1/s1
InChIKeyQASXSMHVNVTEBM-GOSISDBHSA-N
MW431.33 g/mol
LogP3.19
Rot. Bonds5

About 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (PubChem CID 67255983) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
PubChem CID67255983
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESNc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)cc1
InChIInChI=1S/C20H23BrN4O2/c21-17-5-2-1-4-16(17)18-6-3-11-25(18)19(26)13-24-20(27)23-12-14-7-9-15(22)10-8-14/h1-2,4-5,7-10,18H,3,6,11-13,22H2,(H2,23,24,27)/t18-/m1/s1
InChIKeyQASXSMHVNVTEBM-GOSISDBHSA-N
XLogP3.19
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.19
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-Oxo-2-(Pyrrolidin-1-Yl)ethyl]urea
CID 53261396
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1-(4-Aminobenzyl)-3-{2-Oxo-2-[(2r)-2-Phenylpyrrolidin-1-Yl]ethyl}urea
CID 121231456
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(2-bromo-4-methylphenyl)acetamide
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N-[(S)-1-(3-Bromo-phenyl)-ethyl]-2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetamide
CID 10454685
N-(3-bromo-4-methylphenyl)-2-[cyclohexyl(methyl)amino]acetamide;hydrochloride
CID 16192783
2-(benzylamino)-N-(3-bromo-4-methylphenyl)acetamide;hydrochloride
CID 16195183
N-(4-bromo-3-methylphenyl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16291749
N-[1-((S)-4-Bromo-phenyl)-ethyl]-2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetamide
CID 44348013
(S)-1-(4-Bromophenyl)-3-(1-oxo-3-phenyl-1-(pyrrolidin-1-yl)propan-2-yl)urea
CID 93095777
1-[1-(1-Benzylpiperidin-4-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea
CID 166625265
1-[1-(1-Benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea
CID 166632565

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (CID 67255983) is 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The InChIKey is QASXSMHVNVTEBM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c21-17-5-2-1-4-16(17)18-6-3-11-25(18)19(26)13-24-20(27)23-12-14-7-9-15(22)10-8-14/h1-2,4-5,7-10,18H,3,6,11-13,22H2,(H2,23,24,27)/t18-/m1/s1.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea has a molecular weight of 431.33 g/mol, XLogP of 3.19, 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-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 67255983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).