4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide

C31H44N4O — CID 91235657

IUPAC4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide
SMILESCCCCC(NCc1ccc(C(=O)NC)cc1)c1c(C(C)(C)C)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H44N4O/c1-7-9-16-26(33-22-23-17-19-25(20-18-23)30(36)32-6)27-28(31(3,4)5)34-29(35(27)21-10-8-2)24-14-12-11-13-15-24/h11-15,17-20,26,33H,7-10,16,21-22H2,1-6H3,(H,32,36)
InChIKeyBLOOHQVALDYHEQ-UHFFFAOYSA-N
MW488.72 g/mol
LogP7.03
Rot. Bonds12

About 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide

4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide (PubChem CID 91235657) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide
PubChem CID91235657
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Name4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide
SMILESCCCCC(NCc1ccc(C(=O)NC)cc1)c1c(C(C)(C)C)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H44N4O/c1-7-9-16-26(33-22-23-17-19-25(20-18-23)30(36)32-6)27-28(31(3,4)5)34-29(35(27)21-10-8-2)24-14-12-11-13-15-24/h11-15,17-20,26,33H,7-10,16,21-22H2,1-6H3,(H,32,36)
InChIKeyBLOOHQVALDYHEQ-UHFFFAOYSA-N
XLogP7.03
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide (CID 91235657) is 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide is CCCCC(NCc1ccc(C(=O)NC)cc1)c1c(C(C)(C)C)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide?
The InChIKey is BLOOHQVALDYHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O/c1-7-9-16-26(33-22-23-17-19-25(20-18-23)30(36)32-6)27-28(31(3,4)5)34-29(35(27)21-10-8-2)24-14-12-11-13-15-24/h11-15,17-20,26,33H,7-10,16,21-22H2,1-6H3,(H,32,36).
What are the key properties of 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide?
4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide has a molecular weight of 488.72 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-butyl-5-tert-butyl-2-phenylimidazol-4-yl)pentylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 91235657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).