3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide

C21H18Cl2N2O3 — CID 58655040

IUPAC3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide
SMILESC#CCOc1cc(Cl)c(CCC(=O)NC(C#N)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H18Cl2N2O3/c1-3-10-28-20-12-17(23)15(11-19(20)27-2)6-9-21(26)25-18(13-24)14-4-7-16(22)8-5-14/h1,4-5,7-8,11-12,18H,6,9-10H2,2H3,(H,25,26)
InChIKeyHKMOJJJCNXSLPG-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.33
Rot. Bonds8

About 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide

3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide (PubChem CID 58655040) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide.

Molecular Properties

Compound Name3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide
PubChem CID58655040
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide
SMILESC#CCOc1cc(Cl)c(CCC(=O)NC(C#N)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H18Cl2N2O3/c1-3-10-28-20-12-17(23)15(11-19(20)27-2)6-9-21(26)25-18(13-24)14-4-7-16(22)8-5-14/h1,4-5,7-8,11-12,18H,6,9-10H2,2H3,(H,25,26)
InChIKeyHKMOJJJCNXSLPG-UHFFFAOYSA-N
XLogP4.33
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
CID 58655121
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
CID 23114944
N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 23103259
N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
CID 23114945
3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
CID 58655007
3-(2-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
CID 58655143
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
methane;3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 143079492
3-(2-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 127121205
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
N-[(R)-cyano-(4-fluorophenyl)methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 9246074
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide?
The IUPAC name of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide (CID 58655040) is 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide.
What is the SMILES notation for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide?
The canonical SMILES for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide is C#CCOc1cc(Cl)c(CCC(=O)NC(C#N)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide?
The InChIKey is HKMOJJJCNXSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-3-10-28-20-12-17(23)15(11-19(20)27-2)6-9-21(26)25-18(13-24)14-4-7-16(22)8-5-14/h1,4-5,7-8,11-12,18H,6,9-10H2,2H3,(H,25,26).
What are the key properties of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide?
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide has a molecular weight of 417.29 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide is sourced from PubChem (CID 58655040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).