1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea

C23H29N3O4 — CID 7552374

IUPAC1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
SMILESCOc1ccc(N2C[C@@H](NC(=O)N(Cc3ccccc3)C(C)C)CC2=O)cc1OC
InChIInChI=1S/C23H29N3O4/c1-16(2)25(14-17-8-6-5-7-9-17)23(28)24-18-12-22(27)26(15-18)19-10-11-20(29-3)21(13-19)30-4/h5-11,13,16,18H,12,14-15H2,1-4H3,(H,24,28)/t18-/m0/s1
InChIKeyNHUQYWYNDPEZBK-SFHVURJKSA-N
MW411.50 g/mol
LogP3.43
Rot. Bonds7

About 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea

1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea (PubChem CID 7552374) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
PubChem CID7552374
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
SMILESCOc1ccc(N2C[C@@H](NC(=O)N(Cc3ccccc3)C(C)C)CC2=O)cc1OC
InChIInChI=1S/C23H29N3O4/c1-16(2)25(14-17-8-6-5-7-9-17)23(28)24-18-12-22(27)26(15-18)19-10-11-20(29-3)21(13-19)30-4/h5-11,13,16,18H,12,14-15H2,1-4H3,(H,24,28)/t18-/m0/s1
InChIKeyNHUQYWYNDPEZBK-SFHVURJKSA-N
XLogP3.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-1-propan-2-ylurea
CID 43969205
1-benzyl-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea
CID 7546779
3-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 43970629
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(2R)-4-phenylbutan-2-yl]urea
CID 7552478
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-diethylurea
CID 7552346
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,3-diphenylpropanamide
CID 41152252
1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7552484
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 7255751
3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-methoxyethyl)urea
CID 7244358
4-benzyl-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508803
4-benzyl-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508800

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea (CID 7552374) is 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea is COc1ccc(N2C[C@@H](NC(=O)N(Cc3ccccc3)C(C)C)CC2=O)cc1OC.
What is the InChIKey of 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea?
The InChIKey is NHUQYWYNDPEZBK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(2)25(14-17-8-6-5-7-9-17)23(28)24-18-12-22(27)26(15-18)19-10-11-20(29-3)21(13-19)30-4/h5-11,13,16,18H,12,14-15H2,1-4H3,(H,24,28)/t18-/m0/s1.
What are the key properties of 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea?
1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea has a molecular weight of 411.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-propan-2-ylurea is sourced from PubChem (CID 7552374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).