1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea

C15H22ClN3O — CID 86862868

IUPAC1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N(CCN(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O/c1-4-9-17-15(20)19(11-10-18(2)3)12-13-5-7-14(16)8-6-13/h4-8H,1,9-12H2,2-3H3,(H,17,20)
InChIKeyIZKVRAUMJGRUJL-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.60
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea

1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea (PubChem CID 86862868) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
PubChem CID86862868
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N(CCN(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O/c1-4-9-17-15(20)19(11-10-18(2)3)12-13-5-7-14(16)8-6-13/h4-8H,1,9-12H2,2-3H3,(H,17,20)
InChIKeyIZKVRAUMJGRUJL-UHFFFAOYSA-N
XLogP2.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea (CID 86862868) is 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea is C=CCNC(=O)N(CCN(C)C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea?
The InChIKey is IZKVRAUMJGRUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-4-9-17-15(20)19(11-10-18(2)3)12-13-5-7-14(16)8-6-13/h4-8H,1,9-12H2,2-3H3,(H,17,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea?
1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea has a molecular weight of 295.81 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea is sourced from PubChem (CID 86862868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).