3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide

C13H16N4O — CID 65232486

IUPAC3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNCCc2cnc[nH]2)c1
InChIInChI=1S/C13H16N4O/c14-13(18)11-3-1-2-10(6-11)7-15-5-4-12-8-16-9-17-12/h1-3,6,8-9,15H,4-5,7H2,(H2,14,18)(H,16,17)
InChIKeyHCKJHHXTLOTFDM-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.84
Rot. Bonds6

About 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide

3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide (PubChem CID 65232486) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide
PubChem CID65232486
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNCCc2cnc[nH]2)c1
InChIInChI=1S/C13H16N4O/c14-13(18)11-3-1-2-10(6-11)7-15-5-4-12-8-16-9-17-12/h1-3,6,8-9,15H,4-5,7H2,(H2,14,18)(H,16,17)
InChIKeyHCKJHHXTLOTFDM-UHFFFAOYSA-N
XLogP0.84
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophene-3-carboxamide
CID 79614136
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
2-(1H-imidazol-5-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 65230734
4-[(1H-imidazol-5-ylmethylamino)methyl]benzamide
CID 62999360
3-[[2-(4-methoxyphenyl)ethylamino]methyl]benzamide
CID 28574208
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
2-(1H-imidazol-5-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 64988759
3-[(1,3-thiazol-5-ylmethylamino)methyl]benzamide
CID 55109901
3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide
CID 55136863
3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 70765860
3-[[2-(7-ethyl-1H-indol-3-yl)ethylamino]methyl]benzamide
CID 119128960
3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
CID 107444865

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide?
The IUPAC name of 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide (CID 65232486) is 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide.
What is the SMILES notation for 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide?
The canonical SMILES for 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide is NC(=O)c1cccc(CNCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide?
The InChIKey is HCKJHHXTLOTFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-13(18)11-3-1-2-10(6-11)7-15-5-4-12-8-16-9-17-12/h1-3,6,8-9,15H,4-5,7H2,(H2,14,18)(H,16,17).
What are the key properties of 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide?
3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide has a molecular weight of 244.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide is sourced from PubChem (CID 65232486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).