1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea

C20H22ClN3O3 — CID 7215846

IUPAC1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
SMILESO=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H22ClN3O3/c21-16-6-8-18(9-7-16)24-14-17(12-19(24)26)22-20(27)23(10-11-25)13-15-4-2-1-3-5-15/h1-9,17,25H,10-14H2,(H,22,27)/t17-/m0/s1
InChIKeyYMBNSNXEFAINOY-KRWDZBQOSA-N
MW387.87 g/mol
LogP2.65
Rot. Bonds6

About 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea

1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea (PubChem CID 7215846) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
PubChem CID7215846
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
SMILESO=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H22ClN3O3/c21-16-6-8-18(9-7-16)24-14-17(12-19(24)26)22-20(27)23(10-11-25)13-15-4-2-1-3-5-15/h1-9,17,25H,10-14H2,(H,22,27)/t17-/m0/s1
InChIKeyYMBNSNXEFAINOY-KRWDZBQOSA-N
XLogP2.65
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-(2-hydroxyethyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564047
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
CID 7545625
1,1-dibenzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969207
1-ethyl-1-(2-hydroxyethyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513218
1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7542919
3-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-methylpropyl)urea
CID 7548497
1-benzyl-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 7545609
1-butyl-3-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 43970459
3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-hydroxyethyl)urea
CID 43970107
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(4-phenylphenyl)acetamide
CID 43971255
1-benzyl-1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546791
1-(2-hydroxyethyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)-1-propan-2-ylurea
CID 43969233

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea (CID 7215846) is 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea is O=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea?
The InChIKey is YMBNSNXEFAINOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-16-6-8-18(9-7-16)24-14-17(12-19(24)26)22-20(27)23(10-11-25)13-15-4-2-1-3-5-15/h1-9,17,25H,10-14H2,(H,22,27)/t17-/m0/s1.
What are the key properties of 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea?
1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea has a molecular weight of 387.87 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 7215846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).