N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide

C21H18N2O3 — CID 87991245

IUPACN-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide
SMILESNC(=O)CC(O)CNC(=O)c1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O3/c22-20(25)14-19(24)15-23-21(26)18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19,24H,14-15H2,(H2,22,25)(H,23,26)
InChIKeyKKEGETFFANDGHH-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.06
Rot. Bonds5

About N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide

N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide (PubChem CID 87991245) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide.

Molecular Properties

Compound NameN-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide
PubChem CID87991245
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC NameN-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide
SMILESNC(=O)CC(O)CNC(=O)c1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O3/c22-20(25)14-19(24)15-23-21(26)18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19,24H,14-15H2,(H2,22,25)(H,23,26)
InChIKeyKKEGETFFANDGHH-UHFFFAOYSA-N
XLogP1.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
CID 171539123
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
CID 158061303
bis((3R)-4-benzamido-3-hydroxybutanoate);hydron
CID 139147917
4-benzoyl-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
CID 87793057
4-N-(2,2-diphenylethyl)benzene-1,4-dicarboxamide
CID 30870123
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide
CID 144791699
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
CID 19870024
4-(2-phenylethynyl)benzamide
CID 23130608
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 43044722
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide?
The IUPAC name of N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide (CID 87991245) is N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide.
What is the SMILES notation for N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide?
The canonical SMILES for N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide is NC(=O)CC(O)CNC(=O)c1ccc(C#CC#Cc2ccccc2)cc1.
What is the InChIKey of N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide?
The InChIKey is KKEGETFFANDGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c22-20(25)14-19(24)15-23-21(26)18-12-10-17(11-13-18)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,19,24H,14-15H2,(H2,22,25)(H,23,26).
What are the key properties of N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide?
N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide has a molecular weight of 346.39 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide is sourced from PubChem (CID 87991245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).