3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide

C25H27ClN2O2 — CID 86302500

IUPAC3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H27ClN2O2/c1-18-9-10-20(17-23(18)26)25(29)27-21-11-13-22(14-12-21)30-24(15-16-28(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H,27,29)
InChIKeyFDLYZRZFIQWFJX-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.97
Rot. Bonds8

About 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide

3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide (PubChem CID 86302500) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide
PubChem CID86302500
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H27ClN2O2/c1-18-9-10-20(17-23(18)26)25(29)27-21-11-13-22(14-12-21)30-24(15-16-28(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H,27,29)
InChIKeyFDLYZRZFIQWFJX-UHFFFAOYSA-N
XLogP5.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide 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-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide (CID 86302500) is 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide?
The InChIKey is FDLYZRZFIQWFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-18-9-10-20(17-23(18)26)25(29)27-21-11-13-22(14-12-21)30-24(15-16-28(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H,27,29).
What are the key properties of 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide?
3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide has a molecular weight of 422.96 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methylbenzamide is sourced from PubChem (CID 86302500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).