3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide

C15H20N4O — CID 139020115

IUPAC3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CNCCn2ccnc2)c1
InChIInChI=1S/C15H20N4O/c1-18(2)15(20)14-5-3-4-13(10-14)11-16-6-8-19-9-7-17-12-19/h3-5,7,9-10,12,16H,6,8,11H2,1-2H3
InChIKeyAOQCWRXPKGWDIM-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.37
Rot. Bonds6

About 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide

3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide (PubChem CID 139020115) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide
PubChem CID139020115
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CNCCn2ccnc2)c1
InChIInChI=1S/C15H20N4O/c1-18(2)15(20)14-5-3-4-13(10-14)11-16-6-8-19-9-7-17-12-19/h3-5,7,9-10,12,16H,6,8,11H2,1-2H3
InChIKeyAOQCWRXPKGWDIM-UHFFFAOYSA-N
XLogP1.37
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
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-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111669096
2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60657937
4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol
CID 60664482
N,N-dimethyl-3-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]methyl]benzamide
CID 86808137
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
2-imidazol-1-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643790
(2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 32665247
N-[2-(dimethylamino)-2-oxoethyl]-3-(2-imidazol-1-ylethylsulfamoyl)benzamide
CID 77088639
3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
CID 82992923
3-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56738389

Frequently Asked Questions

What is the IUPAC name of 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide (CID 139020115) is 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CNCCn2ccnc2)c1.
What is the InChIKey of 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide?
The InChIKey is AOQCWRXPKGWDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-18(2)15(20)14-5-3-4-13(10-14)11-16-6-8-19-9-7-17-12-19/h3-5,7,9-10,12,16H,6,8,11H2,1-2H3.
What are the key properties of 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide?
3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide has a molecular weight of 272.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 139020115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).