5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole

C28H40N4O — CID 59812220

IUPAC5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
SMILESCc1cnc(OCCCCC2CCN(C)CC2)cc1-c1nc2c(C)c(C(C)(C)C)ccc2[nH]1
InChIInChI=1S/C28H40N4O/c1-19-18-29-25(33-16-8-7-9-21-12-14-32(6)15-13-21)17-22(19)27-30-24-11-10-23(28(3,4)5)20(2)26(24)31-27/h10-11,17-18,21H,7-9,12-16H2,1-6H3,(H,30,31)
InChIKeyFIGQIUGBXYXWDF-UHFFFAOYSA-N
MW448.66 g/mol
LogP6.43
Rot. Bonds7

About 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole

5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole (PubChem CID 59812220) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
PubChem CID59812220
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
SMILESCc1cnc(OCCCCC2CCN(C)CC2)cc1-c1nc2c(C)c(C(C)(C)C)ccc2[nH]1
InChIInChI=1S/C28H40N4O/c1-19-18-29-25(33-16-8-7-9-21-12-14-32(6)15-13-21)17-22(19)27-30-24-11-10-23(28(3,4)5)20(2)26(24)31-27/h10-11,17-18,21H,7-9,12-16H2,1-6H3,(H,30,31)
InChIKeyFIGQIUGBXYXWDF-UHFFFAOYSA-N
XLogP6.43
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 56.43
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

2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
CID 11407300
5-chloro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazol-5-yl]-1H-benzimidazole
CID 42638420
5-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-N-propan-2-ylpyridin-2-amine
CID 24752045
6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole
CID 143046507
1-[4-cyclobutyl-5-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrimidin-2-yl]-2-[5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-propan-2-ylpyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 90981580
5-(4,6-dimethyl-1H-benzimidazol-2-yl)-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24803713
5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine
CID 57434768
5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884
5-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1,2-oxazole
CID 178018950
2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole
CID 11395949
5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine
CID 141240109

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole?
The IUPAC name of 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole (CID 59812220) is 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole.
What is the SMILES notation for 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole?
The canonical SMILES for 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole is Cc1cnc(OCCCCC2CCN(C)CC2)cc1-c1nc2c(C)c(C(C)(C)C)ccc2[nH]1.
What is the InChIKey of 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole?
The InChIKey is FIGQIUGBXYXWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O/c1-19-18-29-25(33-16-8-7-9-21-12-14-32(6)15-13-21)17-22(19)27-30-24-11-10-23(28(3,4)5)20(2)26(24)31-27/h10-11,17-18,21H,7-9,12-16H2,1-6H3,(H,30,31).
What are the key properties of 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole?
5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole has a molecular weight of 448.66 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole is sourced from PubChem (CID 59812220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).