3,5-diamino-N-(4-ethynylphenyl)benzamide

C15H13N3O — CID 59572021

IUPAC3,5-diamino-N-(4-ethynylphenyl)benzamide
SMILESC#Cc1ccc(NC(=O)c2cc(N)cc(N)c2)cc1
InChIInChI=1S/C15H13N3O/c1-2-10-3-5-14(6-4-10)18-15(19)11-7-12(16)9-13(17)8-11/h1,3-9H,16-17H2,(H,18,19)
InChIKeyPPHNKSBBNKZINF-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.08
Rot. Bonds2

About 3,5-diamino-N-(4-ethynylphenyl)benzamide

3,5-diamino-N-(4-ethynylphenyl)benzamide (PubChem CID 59572021) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3,5-diamino-N-(4-ethynylphenyl)benzamide.

Molecular Properties

Compound Name3,5-diamino-N-(4-ethynylphenyl)benzamide
PubChem CID59572021
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3,5-diamino-N-(4-ethynylphenyl)benzamide
SMILESC#Cc1ccc(NC(=O)c2cc(N)cc(N)c2)cc1
InChIInChI=1S/C15H13N3O/c1-2-10-3-5-14(6-4-10)18-15(19)11-7-12(16)9-13(17)8-11/h1,3-9H,16-17H2,(H,18,19)
InChIKeyPPHNKSBBNKZINF-UHFFFAOYSA-N
XLogP2.08
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide
CID 59571975
3-amino-N-(4-cyanophenyl)-5-methoxybenzamide
CID 78985323
3,5-diamino-N-[4-(N-phenylanilino)phenyl]benzamide
CID 102457154
7-acetyl-N-(4-ethynylphenyl)naphthalene-2-carboxamide
CID 59326229
5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 59499607
N-(4-ethynylphenyl)-3-(trifluoromethyl)benzamide
CID 3751377
N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide
CID 141392987
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
3,5-diamino-N-(3,5-difluorophenyl)benzamide
CID 61091904
sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate
CID 59499550
3,5-diamino-N-(3-iodophenyl)benzamide
CID 61095528

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-(4-ethynylphenyl)benzamide?
The IUPAC name of 3,5-diamino-N-(4-ethynylphenyl)benzamide (CID 59572021) is 3,5-diamino-N-(4-ethynylphenyl)benzamide.
What is the SMILES notation for 3,5-diamino-N-(4-ethynylphenyl)benzamide?
The canonical SMILES for 3,5-diamino-N-(4-ethynylphenyl)benzamide is C#Cc1ccc(NC(=O)c2cc(N)cc(N)c2)cc1.
What is the InChIKey of 3,5-diamino-N-(4-ethynylphenyl)benzamide?
The InChIKey is PPHNKSBBNKZINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-2-10-3-5-14(6-4-10)18-15(19)11-7-12(16)9-13(17)8-11/h1,3-9H,16-17H2,(H,18,19).
What are the key properties of 3,5-diamino-N-(4-ethynylphenyl)benzamide?
3,5-diamino-N-(4-ethynylphenyl)benzamide has a molecular weight of 251.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-(4-ethynylphenyl)benzamide is sourced from PubChem (CID 59572021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).