4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide

C17H18ClNO3 — CID 2893455

IUPAC4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H18ClNO3/c1-11(13-6-9-15(21-2)16(10-13)22-3)19-17(20)12-4-7-14(18)8-5-12/h4-11H,1-3H3,(H,19,20)
InChIKeyLXKHVVVRFWZZLY-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.85
Rot. Bonds5

About 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide

4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 2893455) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID2893455
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H18ClNO3/c1-11(13-6-9-15(21-2)16(10-13)22-3)19-17(20)12-4-7-14(18)8-5-12/h4-11H,1-3H3,(H,19,20)
InChIKeyLXKHVVVRFWZZLY-UHFFFAOYSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 2893455) is 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(C(C)NC(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is LXKHVVVRFWZZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-11(13-6-9-15(21-2)16(10-13)22-3)19-17(20)12-4-7-14(18)8-5-12/h4-11H,1-3H3,(H,19,20).
What are the key properties of 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide?
4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 319.79 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 2893455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).