N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide

C20H21ClN2O3 — CID 23103259

IUPACN-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
SMILESCCOc1ccc(CCC(=O)NC(C#N)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H21ClN2O3/c1-3-26-18-10-4-14(12-19(18)25-2)5-11-20(24)23-17(13-22)15-6-8-16(21)9-7-15/h4,6-10,12,17H,3,5,11H2,1-2H3,(H,23,24)
InChIKeyQZVOHLDFYIAPIH-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.06
Rot. Bonds8

About N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide

N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide (PubChem CID 23103259) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
PubChem CID23103259
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC NameN-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
SMILESCCOc1ccc(CCC(=O)NC(C#N)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H21ClN2O3/c1-3-26-18-10-4-14(12-19(18)25-2)5-11-20(24)23-17(13-22)15-6-8-16(21)9-7-15/h4,6-10,12,17H,3,5,11H2,1-2H3,(H,23,24)
InChIKeyQZVOHLDFYIAPIH-UHFFFAOYSA-N
XLogP4.06
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
CID 23114945
3-(3,4-diethoxyphenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 99949595
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide
CID 58655040
3-(4-cyanophenyl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]propanamide
CID 46414728
3-(4-ethoxy-3-methoxyphenyl)-N-ethylpropanamide
CID 58655084
(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
CID 19221915
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
N-(1-cyanoethyl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]propanamide
CID 58655050
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
3-(4-ethoxy-3-methoxyphenyl)-N-(2-methylpropyl)propanamide
CID 19221699
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide?
The IUPAC name of N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide (CID 23103259) is N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide?
The canonical SMILES for N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide is CCOc1ccc(CCC(=O)NC(C#N)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide?
The InChIKey is QZVOHLDFYIAPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-3-26-18-10-4-14(12-19(18)25-2)5-11-20(24)23-17(13-22)15-6-8-16(21)9-7-15/h4,6-10,12,17H,3,5,11H2,1-2H3,(H,23,24).
What are the key properties of N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide?
N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide has a molecular weight of 372.85 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide is sourced from PubChem (CID 23103259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).