1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone

C14H18N4O — CID 165037777

IUPAC1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone
SMILESCCn1cncc1CNc1cc(C(C)=O)ccc1N
InChIInChI=1S/C14H18N4O/c1-3-18-9-16-7-12(18)8-17-14-6-11(10(2)19)4-5-13(14)15/h4-7,9,17H,3,8,15H2,1-2H3
InChIKeyZFDBEAHFJWOTKL-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.30
Rot. Bonds5

About 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone

1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone (PubChem CID 165037777) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone
PubChem CID165037777
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone
SMILESCCn1cncc1CNc1cc(C(C)=O)ccc1N
InChIInChI=1S/C14H18N4O/c1-3-18-9-16-7-12(18)8-17-14-6-11(10(2)19)4-5-13(14)15/h4-7,9,17H,3,8,15H2,1-2H3
InChIKeyZFDBEAHFJWOTKL-UHFFFAOYSA-N
XLogP2.30
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethylimidazol-4-yl)methylamino]-N-methylbenzamide
CID 66133167
propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66134391
5-[(3-ethylimidazol-4-yl)methylamino]-2,4-difluorobenzoic acid
CID 66132571
1-[4-[(3-ethylimidazol-4-yl)methoxy]-3-methoxyphenyl]ethanone
CID 66152416
4-methoxy-3-[(3-propylimidazol-4-yl)methylamino]benzamide
CID 66131346
methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate
CID 174198225
propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133585
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 66118850
2-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66118638
2-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]-4-methylaniline
CID 66133417
1-[1-[(3-ethylimidazol-4-yl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662460

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone (CID 165037777) is 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone is CCn1cncc1CNc1cc(C(C)=O)ccc1N.
What is the InChIKey of 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone?
The InChIKey is ZFDBEAHFJWOTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-3-18-9-16-7-12(18)8-17-14-6-11(10(2)19)4-5-13(14)15/h4-7,9,17H,3,8,15H2,1-2H3.
What are the key properties of 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone?
1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone has a molecular weight of 258.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone is sourced from PubChem (CID 165037777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).