N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane

C21H25N3O — CID 143246175

IUPACN-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane
SMILESCC.Cc1cn(Cc2cccc(N(C=O)Cc3ccccc3)c2)cn1
InChIInChI=1S/C19H19N3O.C2H6/c1-16-11-21(14-20-16)12-18-8-5-9-19(10-18)22(15-23)13-17-6-3-2-4-7-17;1-2/h2-11,14-15H,12-13H2,1H3;1-2H3
InChIKeyNTMWCQCBERVXGR-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.43
Rot. Bonds6

About N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane

N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane (PubChem CID 143246175) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane.

Molecular Properties

Compound NameN-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane
PubChem CID143246175
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane
SMILESCC.Cc1cn(Cc2cccc(N(C=O)Cc3ccccc3)c2)cn1
InChIInChI=1S/C19H19N3O.C2H6/c1-16-11-21(14-20-16)12-18-8-5-9-19(10-18)22(15-23)13-17-6-3-2-4-7-17;1-2/h2-11,14-15H,12-13H2,1H3;1-2H3
InChIKeyNTMWCQCBERVXGR-UHFFFAOYSA-N
XLogP4.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane?
The IUPAC name of N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane (CID 143246175) is N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane.
What is the SMILES notation for N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane?
The canonical SMILES for N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane is CC.Cc1cn(Cc2cccc(N(C=O)Cc3ccccc3)c2)cn1.
What is the InChIKey of N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane?
The InChIKey is NTMWCQCBERVXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C2H6/c1-16-11-21(14-20-16)12-18-8-5-9-19(10-18)22(15-23)13-17-6-3-2-4-7-17;1-2/h2-11,14-15H,12-13H2,1H3;1-2H3.
What are the key properties of N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane?
N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]formamide;ethane has a molecular weight of 335.45 g/mol, XLogP of 4.43, 6 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]formamide;ethane is sourced from PubChem (CID 143246175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).