2,4-diamino-N-(3-ethynylphenyl)benzamide

C15H13N3O — CID 61117104

IUPAC2,4-diamino-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(N)cc2N)c1
InChIInChI=1S/C15H13N3O/c1-2-10-4-3-5-12(8-10)18-15(19)13-7-6-11(16)9-14(13)17/h1,3-9H,16-17H2,(H,18,19)
InChIKeyYPMORIPONMCMNO-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.08
Rot. Bonds2

About 2,4-diamino-N-(3-ethynylphenyl)benzamide

2,4-diamino-N-(3-ethynylphenyl)benzamide (PubChem CID 61117104) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,4-diamino-N-(3-ethynylphenyl)benzamide.

Molecular Properties

Compound Name2,4-diamino-N-(3-ethynylphenyl)benzamide
PubChem CID61117104
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name2,4-diamino-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(N)cc2N)c1
InChIInChI=1S/C15H13N3O/c1-2-10-4-3-5-12(8-10)18-15(19)13-7-6-11(16)9-14(13)17/h1,3-9H,16-17H2,(H,18,19)
InChIKeyYPMORIPONMCMNO-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

5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide
CID 61118264
2,4-diamino-N-(3-iodophenyl)benzamide
CID 61095527
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
5-amino-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 81316402
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623
4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide
CID 47278272
3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide
CID 61117105
N-(3-ethynylphenyl)-5-fluoro-2-hydroxybenzamide
CID 79532349
N-(3-ethynylphenyl)-2-methylsulfanylbenzamide
CID 24676261
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-(3-ethynylphenyl)benzamide?
The IUPAC name of 2,4-diamino-N-(3-ethynylphenyl)benzamide (CID 61117104) is 2,4-diamino-N-(3-ethynylphenyl)benzamide.
What is the SMILES notation for 2,4-diamino-N-(3-ethynylphenyl)benzamide?
The canonical SMILES for 2,4-diamino-N-(3-ethynylphenyl)benzamide is C#Cc1cccc(NC(=O)c2ccc(N)cc2N)c1.
What is the InChIKey of 2,4-diamino-N-(3-ethynylphenyl)benzamide?
The InChIKey is YPMORIPONMCMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-2-10-4-3-5-12(8-10)18-15(19)13-7-6-11(16)9-14(13)17/h1,3-9H,16-17H2,(H,18,19).
What are the key properties of 2,4-diamino-N-(3-ethynylphenyl)benzamide?
2,4-diamino-N-(3-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 2,4-diamino-N-(3-ethynylphenyl)benzamide is sourced from PubChem (CID 61117104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).