N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride

C16H23ClN4O — CID 47008281

IUPACN-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride
SMILESCC(C)C(=O)NCCNCc1ccc(-n2ccnc2)cc1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-13(2)16(21)19-8-7-17-11-14-3-5-15(6-4-14)20-10-9-18-12-20;/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H,19,21);1H
InChIKeyNJJAEBMLGAXJSF-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.16
Rot. Bonds7

About N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride

N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride (PubChem CID 47008281) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride
PubChem CID47008281
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC NameN-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride
SMILESCC(C)C(=O)NCCNCc1ccc(-n2ccnc2)cc1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-13(2)16(21)19-8-7-17-11-14-3-5-15(6-4-14)20-10-9-18-12-20;/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H,19,21);1H
InChIKeyNJJAEBMLGAXJSF-UHFFFAOYSA-N
XLogP2.16
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.16
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

N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
CID 43220439
3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
CID 43466403
1-[(4-imidazol-1-ylphenyl)methylamino]-4-methylpentan-3-ol
CID 111468204
5-[(4-imidazol-1-ylphenyl)methylamino]pentan-2-ol
CID 107267783
N-[(4-imidazol-1-ylphenyl)methyl]propan-1-amine
CID 43213832
2-[(4-imidazol-1-ylphenyl)methylamino]-N-propylacetamide
CID 43221383
N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632439
N-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 43220295
N-[(4-imidazol-1-ylphenyl)methyl]octan-1-amine
CID 78911236
2-[2-[(4-imidazol-1-ylphenyl)methylamino]ethoxy]acetamide
CID 106235358
1-N-[(4-imidazol-1-ylphenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913038
1-(1-hydroxybutan-2-yl)-3-[(4-imidazol-1-ylphenyl)methyl]urea
CID 110908208

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride?
The IUPAC name of N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride (CID 47008281) is N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride is CC(C)C(=O)NCCNCc1ccc(-n2ccnc2)cc1.Cl.
What is the InChIKey of N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride?
The InChIKey is NJJAEBMLGAXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.ClH/c1-13(2)16(21)19-8-7-17-11-14-3-5-15(6-4-14)20-10-9-18-12-20;/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H,19,21);1H.
What are the key properties of N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride?
N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 47008281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).