1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea

C23H29N3O2 — CID 43969590

IUPAC1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
SMILESCCCCN(C(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-4-5-13-25(20-9-7-6-8-10-20)23(28)24-19-15-22(27)26(16-19)21-12-11-17(2)18(3)14-21/h6-12,14,19H,4-5,13,15-16H2,1-3H3,(H,24,28)
InChIKeyDCMPZGAAFHEVNY-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.43
Rot. Bonds6

About 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea

1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea (PubChem CID 43969590) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea.

Molecular Properties

Compound Name1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
PubChem CID43969590
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
SMILESCCCCN(C(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-4-5-13-25(20-9-7-6-8-10-20)23(28)24-19-15-22(27)26(16-19)21-12-11-17(2)18(3)14-21/h6-12,14,19H,4-5,13,15-16H2,1-3H3,(H,24,28)
InChIKeyDCMPZGAAFHEVNY-UHFFFAOYSA-N
XLogP4.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7552484
1-butyl-3-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 43970459
1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7542919
1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7547284
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969513
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 7255110
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43969662
1-cyclohexyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 43969516
1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543894
3-chloro-N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 7547596

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The IUPAC name of 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea (CID 43969590) is 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea.
What is the SMILES notation for 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The canonical SMILES for 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea is CCCCN(C(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1)c1ccccc1.
What is the InChIKey of 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The InChIKey is DCMPZGAAFHEVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-4-5-13-25(20-9-7-6-8-10-20)23(28)24-19-15-22(27)26(16-19)21-12-11-17(2)18(3)14-21/h6-12,14,19H,4-5,13,15-16H2,1-3H3,(H,24,28).
What are the key properties of 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea has a molecular weight of 379.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea is sourced from PubChem (CID 43969590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).