3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide

C27H32ClN3O — CID 44533873

IUPAC3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide
SMILESCC(Cc1ccc(NC(=O)CCNCc2ccccc2)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C27H32ClN3O/c1-21(30-17-14-22-8-5-9-25(28)19-22)18-23-10-12-26(13-11-23)31-27(32)15-16-29-20-24-6-3-2-4-7-24/h2-13,19,21,29-30H,14-18,20H2,1H3,(H,31,32)
InChIKeyAREULUURAKTRQW-UHFFFAOYSA-N
MW450.03 g/mol
LogP5.22
Rot. Bonds12

About 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide

3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide (PubChem CID 44533873) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide
PubChem CID44533873
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide
SMILESCC(Cc1ccc(NC(=O)CCNCc2ccccc2)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C27H32ClN3O/c1-21(30-17-14-22-8-5-9-25(28)19-22)18-23-10-12-26(13-11-23)31-27(32)15-16-29-20-24-6-3-2-4-7-24/h2-13,19,21,29-30H,14-18,20H2,1H3,(H,31,32)
InChIKeyAREULUURAKTRQW-UHFFFAOYSA-N
XLogP5.22
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide 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 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide?
The IUPAC name of 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide (CID 44533873) is 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide.
What is the SMILES notation for 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide?
The canonical SMILES for 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide is CC(Cc1ccc(NC(=O)CCNCc2ccccc2)cc1)NCCc1cccc(Cl)c1.
What is the InChIKey of 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide?
The InChIKey is AREULUURAKTRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-21(30-17-14-22-8-5-9-25(28)19-22)18-23-10-12-26(13-11-23)31-27(32)15-16-29-20-24-6-3-2-4-7-24/h2-13,19,21,29-30H,14-18,20H2,1H3,(H,31,32).
What are the key properties of 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide?
3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide has a molecular weight of 450.03 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide is sourced from PubChem (CID 44533873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).