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

C23H29N3O4 — CID 7552484

IUPAC1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
SMILESCCCCN(C(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1)c1ccccc1
InChIInChI=1S/C23H29N3O4/c1-4-5-13-25(18-9-7-6-8-10-18)23(28)24-17-14-22(27)26(16-17)19-11-12-20(29-2)21(15-19)30-3/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyDQNYPEVAFHYNOX-KRWDZBQOSA-N
MW411.50 g/mol
LogP3.83
Rot. Bonds8

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

1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea (PubChem CID 7552484) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea.

Molecular Properties

Compound Name1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
PubChem CID7552484
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
SMILESCCCCN(C(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1)c1ccccc1
InChIInChI=1S/C23H29N3O4/c1-4-5-13-25(18-9-7-6-8-10-18)23(28)24-17-14-22(27)26(16-17)19-11-12-20(29-2)21(15-19)30-3/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyDQNYPEVAFHYNOX-KRWDZBQOSA-N
XLogP3.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 43969590
1-butyl-3-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 43970459
1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7547284
3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea
CID 7552346
3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-methoxyethyl)urea
CID 7244358
1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543894
1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7543865
3-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 43970629
1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
CID 7552374
1-butyl-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7544783
1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7542919
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43970732

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The IUPAC name of 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea (CID 7552484) is 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea.
What is the SMILES notation for 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The canonical SMILES for 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea is CCCCN(C(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1)c1ccccc1.
What is the InChIKey of 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
The InChIKey is DQNYPEVAFHYNOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-5-13-25(18-9-7-6-8-10-18)23(28)24-17-14-22(27)26(16-17)19-11-12-20(29-2)21(15-19)30-3/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea?
1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea has a molecular weight of 411.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea is sourced from PubChem (CID 7552484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).