1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

C26H27N3O2 — CID 7543330

IUPAC1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1C
InChIInChI=1S/C26H27N3O2/c1-18-13-14-23(15-19(18)2)29-17-22(16-24(29)30)27-26(31)28-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,22,25H,16-17H2,1-2H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyMIFJMBRDJSNWOD-QFIPXVFZSA-N
MW413.52 g/mol
LogP4.50
Rot. Bonds5

About 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7543330) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7543330
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1C
InChIInChI=1S/C26H27N3O2/c1-18-13-14-23(15-19(18)2)29-17-22(16-24(29)30)27-26(31)28-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,22,25H,16-17H2,1-2H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyMIFJMBRDJSNWOD-QFIPXVFZSA-N
XLogP4.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
1-benzhydryl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7549026
1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128700
1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543103
1-(4-anilinophenyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969649
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 43970862
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543222
1-(3,4-dichlorophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543572
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 7543680

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7543330) is 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@@H](NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1C.
What is the InChIKey of 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is MIFJMBRDJSNWOD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-18-13-14-23(15-19(18)2)29-17-22(16-24(29)30)27-26(31)28-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,22,25H,16-17H2,1-2H3,(H2,27,28,31)/t22-/m0/s1.
What are the key properties of 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 413.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7543330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).