3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide

C14H18N4O — CID 55136863

IUPAC3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide
SMILESCn1ccnc1CCNCc1cccc(C(N)=O)c1
InChIInChI=1S/C14H18N4O/c1-18-8-7-17-13(18)5-6-16-10-11-3-2-4-12(9-11)14(15)19/h2-4,7-9,16H,5-6,10H2,1H3,(H2,15,19)
InChIKeyCJXWTNBAEIXTAX-UHFFFAOYSA-N
MW258.33 g/mol
LogP0.85
Rot. Bonds6

About 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide

3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide (PubChem CID 55136863) has the molecular formula C14H18N4O and a molecular weight of 258.33 g/mol. Its IUPAC name is 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide
PubChem CID55136863
Molecular FormulaC14H18N4O
Molecular Weight258.33 g/mol
Exact Mass258.15
IUPAC Name3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide
SMILESCn1ccnc1CCNCc1cccc(C(N)=O)c1
InChIInChI=1S/C14H18N4O/c1-18-8-7-17-13(18)5-6-16-10-11-3-2-4-12(9-11)14(15)19/h2-4,7-9,16H,5-6,10H2,1H3,(H2,15,19)
InChIKeyCJXWTNBAEIXTAX-UHFFFAOYSA-N
XLogP0.85
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-pyrazol-1-ylethylamino)methyl]benzamide
CID 61462987
2-(1-methylimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 61214868
N-[4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenyl]acetamide
CID 61214869
3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 55138482
2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 61212969
3-[[2-(4-methoxyphenyl)ethylamino]methyl]benzamide
CID 28574208
3-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]benzamide
CID 63031426
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 136558257
3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
CID 107444865

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide?
The IUPAC name of 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide (CID 55136863) is 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide.
What is the SMILES notation for 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide?
The canonical SMILES for 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide is Cn1ccnc1CCNCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide?
The InChIKey is CJXWTNBAEIXTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-18-8-7-17-13(18)5-6-16-10-11-3-2-4-12(9-11)14(15)19/h2-4,7-9,16H,5-6,10H2,1H3,(H2,15,19).
What are the key properties of 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide?
3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide has a molecular weight of 258.33 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide is sourced from PubChem (CID 55136863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).