cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C18H15ClN2O3 — CID 42967927

IUPACcyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESN#CCOC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H15ClN2O3/c19-15-9-5-4-8-14(15)18(23)21-16(12-17(22)24-11-10-20)13-6-2-1-3-7-13/h1-9,16H,11-12H2,(H,21,23)
InChIKeyNCAOHRADKIZNSH-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.27
Rot. Bonds6

About cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 42967927) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID42967927
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Namecyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESN#CCOC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H15ClN2O3/c19-15-9-5-4-8-14(15)18(23)21-16(12-17(22)24-11-10-20)13-6-2-1-3-7-13/h1-9,16H,11-12H2,(H,21,23)
InChIKeyNCAOHRADKIZNSH-UHFFFAOYSA-N
XLogP3.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7214927
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7900869
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198264
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198266
(2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 4043095
cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate
CID 7310458
3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55373722
[2-(4-carbamoylanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2519734
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7870128

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 42967927) is cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is N#CCOC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is NCAOHRADKIZNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-15-9-5-4-8-14(15)18(23)21-16(12-17(22)24-11-10-20)13-6-2-1-3-7-13/h1-9,16H,11-12H2,(H,21,23).
What are the key properties of cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 342.78 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 42967927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).