N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide

C25H22N2O2 — CID 39723048

IUPACN-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22N2O2/c1-18(2)24(28)26-22-14-16-23(17-15-22)27-25(29)21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-18H,1-2H3,(H,26,28)(H,27,29)
InChIKeyQOIOTQDGUJTFRO-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.93
Rot. Bonds4

About N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide

N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide (PubChem CID 39723048) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
PubChem CID39723048
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC NameN-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22N2O2/c1-18(2)24(28)26-22-14-16-23(17-15-22)27-25(29)21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-18H,1-2H3,(H,26,28)(H,27,29)
InChIKeyQOIOTQDGUJTFRO-UHFFFAOYSA-N
XLogP4.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
N-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 39088297
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide
CID 22976421
N-[4-(2-methylpropanoylamino)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55824637
N-(3,5-dimethylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 51179788
N-[3-(2-methylpropanoylamino)phenyl]-4-phenylbenzamide
CID 1332956
N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
CID 952336
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273
N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide
CID 90884698

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide (CID 39723048) is N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide is CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide?
The InChIKey is QOIOTQDGUJTFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-18(2)24(28)26-22-14-16-23(17-15-22)27-25(29)21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-18H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide?
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide has a molecular weight of 382.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 39723048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).