methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate

C17H14N2O3 — CID 36829844

IUPACmethyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O3/c1-22-16(20)10-12-4-8-15(9-5-12)19-17(21)14-6-2-13(11-18)3-7-14/h2-9H,10H2,1H3,(H,19,21)
InChIKeyIUUJZECAYGUJSN-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.53
Rot. Bonds4

About methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate

methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate (PubChem CID 36829844) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
PubChem CID36829844
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O3/c1-22-16(20)10-12-4-8-15(9-5-12)19-17(21)14-6-2-13(11-18)3-7-14/h2-9H,10H2,1H3,(H,19,21)
InChIKeyIUUJZECAYGUJSN-UHFFFAOYSA-N
XLogP2.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-N-(4-cyanophenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045241
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
4-[4-(cyanomethyl)phenoxy]-N-[4-[4-(cyanomethyl)phenoxy]phenyl]benzamide;4-(4-cyanophenoxy)-N-[4-(4-cyanophenoxy)phenyl]benzamide;4-(4-methoxyphenoxy)-N-[4-(4-methoxyphenoxy)phenyl]benzamide
CID 158179575
4-cyano-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 46799159
4-[(carbamoylamino)methyl]-N-(4-cyanophenyl)benzamide
CID 35614200
4-butyl-N-[4-(4-cyanophenoxy)phenyl]benzamide
CID 44723465
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
N-(4-cyanophenyl)-4-hydrazinylbenzamide
CID 55052706
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
methyl 2-[4-[[4-(2,3-dihydrofuran-5-carbonylamino)benzoyl]amino]phenyl]acetate
CID 157041387

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate (CID 36829844) is methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate?
The InChIKey is IUUJZECAYGUJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-16(20)10-12-4-8-15(9-5-12)19-17(21)14-6-2-13(11-18)3-7-14/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate?
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate has a molecular weight of 294.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate is sourced from PubChem (CID 36829844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).