N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide

C17H14N4O3 — CID 162489117

IUPACN-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide
SMILES[H]/N=C(\NC(C)=O)NC(=O)c1c(O)ccc(C#N)c1-c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-10(22)20-17(19)21-16(24)15-13(23)8-7-12(9-18)14(15)11-5-3-2-4-6-11/h2-8,23H,1H3,(H3,19,20,21,22,24)
InChIKeyMYUUOMMGSLMFQG-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.73
Rot. Bonds2

About N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide

N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide (PubChem CID 162489117) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide.

Molecular Properties

Compound NameN-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide
PubChem CID162489117
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC NameN-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide
SMILES[H]/N=C(\NC(C)=O)NC(=O)c1c(O)ccc(C#N)c1-c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-10(22)20-17(19)21-16(24)15-13(23)8-7-12(9-18)14(15)11-5-3-2-4-6-11/h2-8,23H,1H3,(H3,19,20,21,22,24)
InChIKeyMYUUOMMGSLMFQG-UHFFFAOYSA-N
XLogP1.73
TPSA126.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate
CID 162489174
4-hydroxy-2,3-diphenylbenzonitrile
CID 162768355
4-cyano-3-phenylphthalic acid
CID 151383359
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
3-cyano-2-ethyl-6-hydroxybenzoic acid
CID 130863076
4-ethyl-3-methyl-2-phenylbenzonitrile
CID 98010488
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
N-[N-(1-methylcyclopropanecarbonyl)carbamimidoyl]benzamide
CID 165460031
2-(2-chloro-3-fluorophenyl)-3-cyano-6-hydroxy-N-(N'-methylcarbamimidoyl)benzamide
CID 146508004
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
4-methyl-2-phenylbenzene-1,3-dicarbonitrile
CID 90016382

Frequently Asked Questions

What is the IUPAC name of N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide?
The IUPAC name of N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide (CID 162489117) is N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide.
What is the SMILES notation for N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide?
The canonical SMILES for N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide is [H]/N=C(\NC(C)=O)NC(=O)c1c(O)ccc(C#N)c1-c1ccccc1.
What is the InChIKey of N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide?
The InChIKey is MYUUOMMGSLMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-10(22)20-17(19)21-16(24)15-13(23)8-7-12(9-18)14(15)11-5-3-2-4-6-11/h2-8,23H,1H3,(H3,19,20,21,22,24).
What are the key properties of N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide?
N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide has a molecular weight of 322.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide is sourced from PubChem (CID 162489117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).