1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea

C17H25N3O3 — CID 7543865

IUPAC1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
SMILESCCCCN(C)C(=O)N[C@H]1CC(=O)N(c2cccc(OC)c2)C1
InChIInChI=1S/C17H25N3O3/c1-4-5-9-19(2)17(22)18-13-10-16(21)20(12-13)14-7-6-8-15(11-14)23-3/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyRQEMDAJAFSNPCO-ZDUSSCGKSA-N
MW319.41 g/mol
LogP2.24
Rot. Bonds6

About 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea

1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea (PubChem CID 7543865) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
PubChem CID7543865
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
SMILESCCCCN(C)C(=O)N[C@H]1CC(=O)N(c2cccc(OC)c2)C1
InChIInChI=1S/C17H25N3O3/c1-4-5-9-19(2)17(22)18-13-10-16(21)20(12-13)14-7-6-8-15(11-14)23-3/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyRQEMDAJAFSNPCO-ZDUSSCGKSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7544783
1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543894
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]pentanamide
CID 7255137
3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 7543850
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]butanamide
CID 43970913
3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 126819795
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 7543898
ethyl 2-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino]-2-oxoacetate
CID 7548348
1-butyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7552484
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
1-butyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 7547284

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The IUPAC name of 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea (CID 7543865) is 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea is CCCCN(C)C(=O)N[C@H]1CC(=O)N(c2cccc(OC)c2)C1.
What is the InChIKey of 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The InChIKey is RQEMDAJAFSNPCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-5-9-19(2)17(22)18-13-10-16(21)20(12-13)14-7-6-8-15(11-14)23-3/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,18,22)/t13-/m0/s1.
What are the key properties of 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea has a molecular weight of 319.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea is sourced from PubChem (CID 7543865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).