N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea

C14H17BrClN3O2 — CID 17299490

IUPAC1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESC1CC(=O)N(C1)CCCNC(=O)NC2=C(C=C(C=C2)Br)Cl
InChIInChI=1S/C14H17BrClN3O2/c15-10-4-5-12(11(16)9-10)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21)
InChIKeyIIHBHBRCSYDPLT-UHFFFAOYSA-N
MW374.66 g/mol
LogP2.20
Rot. Bonds5

About N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea

N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea (PubChem CID 17299490) has the molecular formula C14H17BrClN3O2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound NameN-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea
PubChem CID17299490
Molecular FormulaC14H17BrClN3O2
Molecular Weight374.66 g/mol
Exact Mass373.02
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESC1CC(=O)N(C1)CCCNC(=O)NC2=C(C=C(C=C2)Br)Cl
InChIInChI=1S/C14H17BrClN3O2/c15-10-4-5-12(11(16)9-10)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21)
InChIKeyIIHBHBRCSYDPLT-UHFFFAOYSA-N
XLogP2.20
TPSA61.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity383

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea?
The IUPAC name of N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea (CID 17299490) is 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea?
The canonical SMILES for N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea is C1CC(=O)N(C1)CCCNC(=O)NC2=C(C=C(C=C2)Br)Cl.
What is the InChIKey of N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea?
The InChIKey is IIHBHBRCSYDPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O2/c15-10-4-5-12(11(16)9-10)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21).
What are the key properties of N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea?
N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea has a molecular weight of 374.66 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea is sourced from PubChem (CID 17299490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).