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

C15H20ClN3O2 — CID 43969553

IUPAC1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2CC(NC(=O)NCCCl)CC2=O)cc1C
InChIInChI=1S/C15H20ClN3O2/c1-10-3-4-13(7-11(10)2)19-9-12(8-14(19)20)18-15(21)17-6-5-16/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,17,18,21)
InChIKeyBNOIQQXJNPMNBT-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.95
Rot. Bonds4

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

1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 43969553) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID43969553
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2CC(NC(=O)NCCCl)CC2=O)cc1C
InChIInChI=1S/C15H20ClN3O2/c1-10-3-4-13(7-11(10)2)19-9-12(8-14(19)20)18-15(21)17-6-5-16/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,17,18,21)
InChIKeyBNOIQQXJNPMNBT-UHFFFAOYSA-N
XLogP1.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513705
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-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
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
3-chloro-N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 7547596
1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543334
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43969662
1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543103
1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969513

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 43969553) is 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2CC(NC(=O)NCCCl)CC2=O)cc1C.
What is the InChIKey of 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is BNOIQQXJNPMNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-10-3-4-13(7-11(10)2)19-9-12(8-14(19)20)18-15(21)17-6-5-16/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 309.80 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 43969553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).