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

C17H23Cl2N3O2 — CID 43969513

IUPAC1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2CC(NC(=O)N(CCCl)CCCl)CC2=O)cc1C
InChIInChI=1S/C17H23Cl2N3O2/c1-12-3-4-15(9-13(12)2)22-11-14(10-16(22)23)20-17(24)21(7-5-18)8-6-19/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,20,24)
InChIKeyGDVJCFXBBKDJGF-UHFFFAOYSA-N
MW372.30 g/mol
LogP2.90
Rot. Bonds6

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

1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 43969513) has the molecular formula C17H23Cl2N3O2 and a molecular weight of 372.30 g/mol. Its IUPAC name is 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID43969513
Molecular FormulaC17H23Cl2N3O2
Molecular Weight372.30 g/mol
Exact Mass371.12
IUPAC Name1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2CC(NC(=O)N(CCCl)CCCl)CC2=O)cc1C
InChIInChI=1S/C17H23Cl2N3O2/c1-12-3-4-15(9-13(12)2)22-11-14(10-16(22)23)20-17(24)21(7-5-18)8-6-19/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,20,24)
InChIKeyGDVJCFXBBKDJGF-UHFFFAOYSA-N
XLogP2.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(2-chloroethyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970247
3-chloro-N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 7547596
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-benzyl-1-butyl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7542919
1-cyclohexyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 43969516
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,1-dipropylurea
CID 7513595
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-phenylurea
CID 43969590
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 43970862
2-(dimethylamino)ethyl N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 7543817
3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-bis(2-methoxyethyl)urea
CID 7244358
1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543103

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 43969513) is 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2CC(NC(=O)N(CCCl)CCCl)CC2=O)cc1C.
What is the InChIKey of 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is GDVJCFXBBKDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2/c1-12-3-4-15(9-13(12)2)22-11-14(10-16(22)23)20-17(24)21(7-5-18)8-6-19/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,20,24).
What are the key properties of 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 372.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 43969513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).