1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

C17H25N3O4 — CID 18564175

IUPAC1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2CC(NC(=O)NC(C)(CO)CO)CC2=O)cc1C
InChIInChI=1S/C17H25N3O4/c1-11-4-5-14(6-12(11)2)20-8-13(7-15(20)23)18-16(24)19-17(3,9-21)10-22/h4-6,13,21-22H,7-10H2,1-3H3,(H2,18,19,24)
InChIKeyGIHXQUJAOJSKSA-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.45
Rot. Bonds5

About 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 18564175) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID18564175
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2CC(NC(=O)NC(C)(CO)CO)CC2=O)cc1C
InChIInChI=1S/C17H25N3O4/c1-11-4-5-14(6-12(11)2)20-8-13(7-15(20)23)18-16(24)19-17(3,9-21)10-22/h4-6,13,21-22H,7-10H2,1-3H3,(H2,18,19,24)
InChIKeyGIHXQUJAOJSKSA-UHFFFAOYSA-N
XLogP0.45
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564055
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215150
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564211
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 43970862
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
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-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543103
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 18564175) is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2CC(NC(=O)NC(C)(CO)CO)CC2=O)cc1C.
What is the InChIKey of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is GIHXQUJAOJSKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11-4-5-14(6-12(11)2)20-8-13(7-15(20)23)18-16(24)19-17(3,9-21)10-22/h4-6,13,21-22H,7-10H2,1-3H3,(H2,18,19,24).
What are the key properties of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 335.40 g/mol, XLogP of 0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 18564175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).