N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide

C21H19N3O — CID 143246126

IUPACN-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide
SMILESC#CC(=O)N(Cc1ccccc1)c1cccc(Cn2cnc(C)c2)c1
InChIInChI=1S/C21H19N3O/c1-3-21(25)24(15-18-8-5-4-6-9-18)20-11-7-10-19(12-20)14-23-13-17(2)22-16-23/h1,4-13,16H,14-15H2,2H3
InChIKeySLLFWZNNEJUETL-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.41
Rot. Bonds5

About N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide

N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide (PubChem CID 143246126) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide
PubChem CID143246126
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC NameN-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide
SMILESC#CC(=O)N(Cc1ccccc1)c1cccc(Cn2cnc(C)c2)c1
InChIInChI=1S/C21H19N3O/c1-3-21(25)24(15-18-8-5-4-6-9-18)20-11-7-10-19(12-20)14-23-13-17(2)22-16-23/h1,4-13,16H,14-15H2,2H3
InChIKeySLLFWZNNEJUETL-UHFFFAOYSA-N
XLogP3.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane
CID 143246175
N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;butane
CID 143246286
(1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol
CID 143246313
N-benzyl-N-methylprop-2-ynamide
CID 87311570
N-benzyl-3-methyl-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384931
N-benzyl-2-(3-methylphenoxy)-N-phenylacetamide
CID 112977258
N-benzyl-6-methyl-2-(3-methylphenyl)-4-oxo-N-phenyl-1H-pyridine-3-carboxamide
CID 70357885
(4-fluorophenyl)methyl-(3-methylphenyl)carbamic acid
CID 90875734
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
benzyl-(3-hydroxyphenyl)carbamic acid
CID 71093078
(2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 96532939
N-benzyl-1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 110682735

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide?
The IUPAC name of N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide (CID 143246126) is N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide.
What is the SMILES notation for N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide?
The canonical SMILES for N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide is C#CC(=O)N(Cc1ccccc1)c1cccc(Cn2cnc(C)c2)c1.
What is the InChIKey of N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide?
The InChIKey is SLLFWZNNEJUETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-3-21(25)24(15-18-8-5-4-6-9-18)20-11-7-10-19(12-20)14-23-13-17(2)22-16-23/h1,4-13,16H,14-15H2,2H3.
What are the key properties of N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide?
N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide has a molecular weight of 329.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide is sourced from PubChem (CID 143246126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).