3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide

C15H21N5O — CID 82992923

IUPAC3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NCCCn2ccnc2)c(N)c1
InChIInChI=1S/C15H21N5O/c1-19(2)15(21)12-4-5-14(13(16)10-12)18-6-3-8-20-9-7-17-11-20/h4-5,7,9-11,18H,3,6,8,16H2,1-2H3
InChIKeyVZQDMANHNCPELZ-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.67
Rot. Bonds6

About 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide

3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide (PubChem CID 82992923) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
PubChem CID82992923
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NCCCn2ccnc2)c(N)c1
InChIInChI=1S/C15H21N5O/c1-19(2)15(21)12-4-5-14(13(16)10-12)18-6-3-8-20-9-7-17-11-20/h4-5,7,9-11,18H,3,6,8,16H2,1-2H3
InChIKeyVZQDMANHNCPELZ-UHFFFAOYSA-N
XLogP1.67
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
CID 57498401
N-(3-imidazol-1-ylpropyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 6493669
3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide
CID 139020115
4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61324281
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
4-amino-3-fluoro-N-(4-imidazol-1-ylbutyl)benzamide
CID 62681162
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide
CID 106167628

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide (CID 82992923) is 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NCCCn2ccnc2)c(N)c1.
What is the InChIKey of 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide?
The InChIKey is VZQDMANHNCPELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-19(2)15(21)12-4-5-14(13(16)10-12)18-6-3-8-20-9-7-17-11-20/h4-5,7,9-11,18H,3,6,8,16H2,1-2H3.
What are the key properties of 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide?
3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide has a molecular weight of 287.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide is sourced from PubChem (CID 82992923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).