3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride

C21H31ClN3O- — CID 53352599

IUPAC3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
SMILESCC(C)(C)c1cc(C(=O)NCCCn2ccnc2)cc(C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C21H31N3O.ClH/c1-20(2,3)17-12-16(13-18(14-17)21(4,5)6)19(25)23-8-7-10-24-11-9-22-15-24;/h9,11-15H,7-8,10H2,1-6H3,(H,23,25);1H/p-1
InChIKeyKZPSRVYOBFGNJM-UHFFFAOYSA-M
MW376.95 g/mol
LogP1.30
Rot. Bonds5

About 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride

3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride (PubChem CID 53352599) has the molecular formula C21H31ClN3O- and a molecular weight of 376.95 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride.

Molecular Properties

Compound Name3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
PubChem CID53352599
Molecular FormulaC21H31ClN3O-
Molecular Weight376.95 g/mol
Exact Mass376.22
IUPAC Name3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
SMILESCC(C)(C)c1cc(C(=O)NCCCn2ccnc2)cc(C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C21H31N3O.ClH/c1-20(2,3)17-12-16(13-18(14-17)21(4,5)6)19(25)23-8-7-10-24-11-9-22-15-24;/h9,11-15H,7-8,10H2,1-6H3,(H,23,25);1H/p-1
InChIKeyKZPSRVYOBFGNJM-UHFFFAOYSA-M
XLogP1.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-N-(3-imidazol-1-ylpropyl)-1-methylpyrazole-5-carboxamide
CID 87023626
4-bromo-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
CID 51250642
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
2-amino-6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 55042022
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
3-bromo-5-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 103826381
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
5-bromo-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
CID 51155858
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
2-chloro-6-hydrazinyl-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 62242563

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride?
The IUPAC name of 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride (CID 53352599) is 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride.
What is the SMILES notation for 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride?
The canonical SMILES for 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride is CC(C)(C)c1cc(C(=O)NCCCn2ccnc2)cc(C(C)(C)C)c1.[Cl-].
What is the InChIKey of 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride?
The InChIKey is KZPSRVYOBFGNJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N3O.ClH/c1-20(2,3)17-12-16(13-18(14-17)21(4,5)6)19(25)23-8-7-10-24-11-9-22-15-24;/h9,11-15H,7-8,10H2,1-6H3,(H,23,25);1H/p-1.
What are the key properties of 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride?
3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride has a molecular weight of 376.95 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride is sourced from PubChem (CID 53352599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).