3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide

C13H16N4O — CID 110474410

IUPAC3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(N)c1)c1nccn1C
InChIInChI=1S/C13H16N4O/c1-9(12-15-6-7-17(12)2)16-13(18)10-4-3-5-11(14)8-10/h3-9H,14H2,1-2H3,(H,16,18)
InChIKeyXBRXHGACNAUVMR-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.49
Rot. Bonds3

About 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide

3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide (PubChem CID 110474410) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide
PubChem CID110474410
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(N)c1)c1nccn1C
InChIInChI=1S/C13H16N4O/c1-9(12-15-6-7-17(12)2)16-13(18)10-4-3-5-11(14)8-10/h3-9H,14H2,1-2H3,(H,16,18)
InChIKeyXBRXHGACNAUVMR-UHFFFAOYSA-N
XLogP1.49
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide
CID 110473260
2-(dimethylamino)-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide
CID 110473331
N-[1-(1-methylimidazol-2-yl)ethyl]-3-[(1-methyl-5-pyrimidin-4-ylimidazol-2-yl)methylamino]benzamide
CID 166874738
3-amino-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 43703392
1-(3-chlorophenyl)-3-[1-(1-methylimidazol-2-yl)ethyl]urea
CID 110473515
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate
CID 110474175
3-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 51259902
N-[1-(3-aminophenyl)ethyl]benzamide
CID 43297605
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 112687729
N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-3-methylsulfonylbenzamide
CID 40821023
2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]-2-phenylpropanamide
CID 110473236

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide?
The IUPAC name of 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide (CID 110474410) is 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide?
The canonical SMILES for 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide is CC(NC(=O)c1cccc(N)c1)c1nccn1C.
What is the InChIKey of 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide?
The InChIKey is XBRXHGACNAUVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(12-15-6-7-17(12)2)16-13(18)10-4-3-5-11(14)8-10/h3-9H,14H2,1-2H3,(H,16,18).
What are the key properties of 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide?
3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide has a molecular weight of 244.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 110474410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).