N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide

C18H17N3O4 — CID 108922675

IUPACN-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)CC#N)c2)c1
InChIInChI=1S/C18H17N3O4/c1-24-15-8-12(9-16(11-15)25-2)18(23)21-14-5-3-4-13(10-14)20-17(22)6-7-19/h3-5,8-11H,6H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyFXEKCBWPJFMYNX-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.81
Rot. Bonds6

About N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide

N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide (PubChem CID 108922675) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide
PubChem CID108922675
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)CC#N)c2)c1
InChIInChI=1S/C18H17N3O4/c1-24-15-8-12(9-16(11-15)25-2)18(23)21-14-5-3-4-13(10-14)20-17(22)6-7-19/h3-5,8-11H,6H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyFXEKCBWPJFMYNX-UHFFFAOYSA-N
XLogP2.81
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide
CID 108922676
2-cyano-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]acetamide
CID 108922770
3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]carbamoyl]-5-methoxybenzoic acid
CID 131948960
N-(3-acetylphenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 4846463
3,5-dimethoxy-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]benzamide
CID 38737983
3,5-dimethoxy-N-(3-propan-2-ylphenyl)benzamide
CID 24636290
methyl 2-[3-[(3,5-dimethoxybenzoyl)amino]phenoxy]acetate
CID 973408
N-[3-[(2-cyanoacetyl)amino]phenyl]pyridine-3-carboxamide
CID 108922649
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
4-tert-butyl-N-[3-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]phenyl]benzamide
CID 46772125
3,5-dimethoxy-N-(3-pyrrol-1-ylphenyl)benzamide
CID 110726291
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide (CID 108922675) is N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)CC#N)c2)c1.
What is the InChIKey of N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide?
The InChIKey is FXEKCBWPJFMYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-24-15-8-12(9-16(11-15)25-2)18(23)21-14-5-3-4-13(10-14)20-17(22)6-7-19/h3-5,8-11H,6H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide?
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide has a molecular weight of 339.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 108922675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).