N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide

C20H16ClN3O3 — CID 167875053

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C#N)C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C20H16ClN3O3/c1-12-8-17(18(27-2)10-16(12)21)24-20(26)15(11-23)19(25)14-5-3-4-13(9-14)6-7-22/h3-5,8-10,15H,6H2,1-2H3,(H,24,26)
InChIKeyIBHFDZDAFHARCU-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.68
Rot. Bonds6

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide (PubChem CID 167875053) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide
PubChem CID167875053
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C#N)C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C20H16ClN3O3/c1-12-8-17(18(27-2)10-16(12)21)24-20(26)15(11-23)19(25)14-5-3-4-13(9-14)6-7-22/h3-5,8-10,15H,6H2,1-2H3,(H,24,26)
InChIKeyIBHFDZDAFHARCU-UHFFFAOYSA-N
XLogP3.68
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(cyanomethyl)anilino]propanamide
CID 41022398
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 43014701
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108956910
3-[(4-chloro-2-methoxy-5-methylanilino)methyl]benzamide
CID 28529683
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
1-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050654
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-cyanophenyl)oxamide
CID 108501670
(2R)-2-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3,3-dimethylbutanamide
CID 103928289
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2791524
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-chloro-2-methylphenyl)urea
CID 108991794

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide (CID 167875053) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C#N)C(=O)c1cccc(CC#N)c1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide?
The InChIKey is IBHFDZDAFHARCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-12-8-17(18(27-2)10-16(12)21)24-20(26)15(11-23)19(25)14-5-3-4-13(9-14)6-7-22/h3-5,8-10,15H,6H2,1-2H3,(H,24,26).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide has a molecular weight of 381.82 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[3-(cyanomethyl)phenyl]-3-oxopropanamide is sourced from PubChem (CID 167875053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).