N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide

C16H15N3O — CID 163487445

IUPACN-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#Cc2ccc(N)cc2N)cc1
InChIInChI=1S/C16H15N3O/c1-11(20)19-15-8-3-12(4-9-15)2-5-13-6-7-14(17)10-16(13)18/h3-4,6-10H,17-18H2,1H3,(H,19,20)
InChIKeyCJTIGHDJMGBLAI-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.21
Rot. Bonds1

About N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide

N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide (PubChem CID 163487445) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide
PubChem CID163487445
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC NameN-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#Cc2ccc(N)cc2N)cc1
InChIInChI=1S/C16H15N3O/c1-11(20)19-15-8-3-12(4-9-15)2-5-13-6-7-14(17)10-16(13)18/h3-4,6-10H,17-18H2,1H3,(H,19,20)
InChIKeyCJTIGHDJMGBLAI-UHFFFAOYSA-N
XLogP2.21
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.21
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-[(2,4-diaminophenyl)diazenyl]phenyl]acetamide
CID 29045
N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide
CID 134942682
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
N-(4-but-3-en-1-ynylphenyl)acetamide
CID 129168010
N-[4-(2-thiophen-3-ylethynyl)phenyl]acetamide
CID 67328052
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N-(4-acetamido-3-aminophenyl)acetamide;hydrochloride
CID 17385562
N-[4-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethynyl]phenyl]acetamide
CID 151828109
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-[4-(4-acetamido-3-aminophenyl)sulfanylphenyl]acetamide
CID 70625915
N-[4-[2-(4-amino-2-cyanophenyl)ethenyl]phenyl]acetamide
CID 163975172

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide (CID 163487445) is N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide is CC(=O)Nc1ccc(C#Cc2ccc(N)cc2N)cc1.
What is the InChIKey of N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide?
The InChIKey is CJTIGHDJMGBLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-11(20)19-15-8-3-12(4-9-15)2-5-13-6-7-14(17)10-16(13)18/h3-4,6-10H,17-18H2,1H3,(H,19,20).
What are the key properties of N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide?
N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide has a molecular weight of 265.32 g/mol, XLogP of 2.21, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide is sourced from PubChem (CID 163487445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).