4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide

C18H13NO — CID 138484608

IUPAC4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(-c2ccc(C#C)cc2)cc1
InChIInChI=1S/C18H13NO/c1-3-13-19-18(20)17-11-9-16(10-12-17)15-7-5-14(4-2)6-8-15/h1-2,5-12H,13H2,(H,19,20)
InChIKeyPHMWENBPNQNDLJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.70
Rot. Bonds3

About 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide

4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide (PubChem CID 138484608) has the molecular formula C18H13NO and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
PubChem CID138484608
Molecular FormulaC18H13NO
Molecular Weight259.31 g/mol
Exact Mass259.10
IUPAC Name4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(-c2ccc(C#C)cc2)cc1
InChIInChI=1S/C18H13NO/c1-3-13-19-18(20)17-11-9-16(10-12-17)15-7-5-14(4-2)6-8-15/h1-2,5-12H,13H2,(H,19,20)
InChIKeyPHMWENBPNQNDLJ-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide
CID 123277028
4-ethynyl-N-methylbenzamide
CID 14596430
N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4-phenylbenzamide
CID 18156676
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 18110113
4-(1,3-oxazol-5-yl)-N-prop-2-ynylbenzamide
CID 47262158
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
4-(4-acetylphenoxy)-N-prop-2-ynylbenzamide
CID 167852526
4-(phenoxymethyl)-N-prop-2-ynylbenzamide
CID 39737071
N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide
CID 134264407
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 101217626

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide?
The IUPAC name of 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide (CID 138484608) is 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(-c2ccc(C#C)cc2)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide?
The InChIKey is PHMWENBPNQNDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO/c1-3-13-19-18(20)17-11-9-16(10-12-17)15-7-5-14(4-2)6-8-15/h1-2,5-12H,13H2,(H,19,20).
What are the key properties of 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide?
4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide has a molecular weight of 259.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 138484608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).