4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide

C13H13ClN2O3 — CID 75500536

IUPAC4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)NCC#N)c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-19-9-2-3-10(11(14)8-9)12(17)4-5-13(18)16-7-6-15/h2-3,8H,4-5,7H2,1H3,(H,16,18)
InChIKeySEJKGEOZRRINNH-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.95
Rot. Bonds6

About 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide

4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide (PubChem CID 75500536) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide
PubChem CID75500536
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)NCC#N)c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-19-9-2-3-10(11(14)8-9)12(17)4-5-13(18)16-7-6-15/h2-3,8H,4-5,7H2,1H3,(H,16,18)
InChIKeySEJKGEOZRRINNH-UHFFFAOYSA-N
XLogP1.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methoxyphenyl)-3-(methylamino)propan-1-one
CID 95447653
4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one
CID 116916226
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 96660716
2-chloro-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 110763493
(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
CID 116819787
1-(2-chloro-4-methylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 106864975
4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
2-chloro-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 110763480
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
4-(2-chloro-4-methylphenyl)-N-methyl-4-oxobutanamide
CID 158414196

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide?
The IUPAC name of 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide (CID 75500536) is 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide?
The canonical SMILES for 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)NCC#N)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide?
The InChIKey is SEJKGEOZRRINNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-19-9-2-3-10(11(14)8-9)12(17)4-5-13(18)16-7-6-15/h2-3,8H,4-5,7H2,1H3,(H,16,18).
What are the key properties of 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide?
4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide has a molecular weight of 280.71 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methoxyphenyl)-N-(cyanomethyl)-4-oxobutanamide is sourced from PubChem (CID 75500536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).