N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide

C20H20ClFN2O3 — CID 23114945

IUPACN-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
SMILESCOc1cc(CCC(=O)NC(C#N)c2ccc(Cl)cc2)ccc1OCCF
InChIInChI=1S/C20H20ClFN2O3/c1-26-19-12-14(2-8-18(19)27-11-10-22)3-9-20(25)24-17(13-23)15-4-6-16(21)7-5-15/h2,4-8,12,17H,3,9-11H2,1H3,(H,24,25)
InChIKeyHVFHGKRABFSTHQ-UHFFFAOYSA-N
MW390.84 g/mol
LogP4.01
Rot. Bonds9

About N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide

N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide (PubChem CID 23114945) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
PubChem CID23114945
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC NameN-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
SMILESCOc1cc(CCC(=O)NC(C#N)c2ccc(Cl)cc2)ccc1OCCF
InChIInChI=1S/C20H20ClFN2O3/c1-26-19-12-14(2-8-18(19)27-11-10-22)3-9-20(25)24-17(13-23)15-4-6-16(21)7-5-15/h2,4-8,12,17H,3,9-11H2,1H3,(H,24,25)
InChIKeyHVFHGKRABFSTHQ-UHFFFAOYSA-N
XLogP4.01
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 23103259
N-(cyanomethyl)-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
CID 142980585
N-(1-cyanoethyl)-3-[3-ethoxy-4-(2-fluoroethoxy)phenyl]propanamide
CID 58655009
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide
CID 58655040
N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 58655010
N-[1-(4-chlorophenyl)ethyl]-4-(4-cyano-2-methoxyphenoxy)butanamide
CID 55713615
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
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
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
CID 75981430
N-[1-(3,4-difluorophenyl)ethyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 51275714

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide (CID 23114945) is N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide is COc1cc(CCC(=O)NC(C#N)c2ccc(Cl)cc2)ccc1OCCF.
What is the InChIKey of N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide?
The InChIKey is HVFHGKRABFSTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-26-19-12-14(2-8-18(19)27-11-10-22)3-9-20(25)24-17(13-23)15-4-6-16(21)7-5-15/h2,4-8,12,17H,3,9-11H2,1H3,(H,24,25).
What are the key properties of N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide?
N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide has a molecular weight of 390.84 g/mol, XLogP of 4.01, 9 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-(2-fluoroethoxy)-3-methoxyphenyl]propanamide is sourced from PubChem (CID 23114945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).