3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate

C15H20N4O2 — CID 61492986

IUPAC3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCCCn2ccnc2)cc1N
InChIInChI=1S/C15H20N4O2/c1-18(2)14-5-4-12(10-13(14)16)15(20)21-9-3-7-19-8-6-17-11-19/h4-6,8,10-11H,3,7,9,16H2,1-2H3
InChIKeyXBDCYOGXXYZOCU-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.78
Rot. Bonds6

About 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate

3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate (PubChem CID 61492986) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
PubChem CID61492986
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCCCn2ccnc2)cc1N
InChIInChI=1S/C15H20N4O2/c1-18(2)14-5-4-12(10-13(14)16)15(20)21-9-3-7-19-8-6-17-11-19/h4-6,8,10-11H,3,7,9,16H2,1-2H3
InChIKeyXBDCYOGXXYZOCU-UHFFFAOYSA-N
XLogP1.78
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
CID 61492876
3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
CID 61493172
3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid
CID 63118963
[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
CID 63892536
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
CID 61493246
3-imidazol-1-ylpropyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61492877
3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
CID 61492769
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
CID 82992923
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298018

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate (CID 61492986) is 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCCCn2ccnc2)cc1N.
What is the InChIKey of 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate?
The InChIKey is XBDCYOGXXYZOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-18(2)14-5-4-12(10-13(14)16)15(20)21-9-3-7-19-8-6-17-11-19/h4-6,8,10-11H,3,7,9,16H2,1-2H3.
What are the key properties of 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate?
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 61492986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).