6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole

C23H30Cl2N4O — CID 143046507

IUPAC6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole
SMILESCN1CCC(CCCCOc2cc(C3=NC4(C)CC=C(Cl)C=C4N3)c(Cl)cn2)CC1
InChIInChI=1S/C23H30Cl2N4O/c1-23-9-6-17(24)13-20(23)27-22(28-23)18-14-21(26-15-19(18)25)30-12-4-3-5-16-7-10-29(2)11-8-16/h6,13-16H,3-5,7-12H2,1-2H3,(H,27,28)
InChIKeyNBPCMPAXLZVIBK-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.14
Rot. Bonds7

About 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole

6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole (PubChem CID 143046507) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole.

Molecular Properties

Compound Name6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole
PubChem CID143046507
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole
SMILESCN1CCC(CCCCOc2cc(C3=NC4(C)CC=C(Cl)C=C4N3)c(Cl)cn2)CC1
InChIInChI=1S/C23H30Cl2N4O/c1-23-9-6-17(24)13-20(23)27-22(28-23)18-14-21(26-15-19(18)25)30-12-4-3-5-16-7-10-29(2)11-8-16/h6,13-16H,3-5,7-12H2,1-2H3,(H,27,28)
InChIKeyNBPCMPAXLZVIBK-UHFFFAOYSA-N
XLogP5.14
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
CID 59812220
5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine
CID 57434768
5-bromo-4-(dimethoxymethyl)-2-[4-(1-methylpiperidin-4-yl)butoxy]pyridine;pyridine
CID 141240109
5-chloro-6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridin-3-amine
CID 134208918
5-methyl-3-[2-(1-methylpiperidin-4-yl)ethoxy]-1,2-oxazole
CID 178018950
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884
[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methanamine
CID 66689440
4-(3-chloropropyl)-1-methylpiperidine;hydrochloride
CID 154791310
1-[5-chloro-2-(2-cyclopropylethoxy)-4-pyridinyl]-N-methylmethanamine
CID 106205334
4-[3-(1-methylpiperidin-4-yl)propyl]-1,2-dihydropyridine
CID 118123301
4-[3-(2-chloro-3-fluorophenoxy)propyl]-1-methylpiperidine
CID 91255595

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole?
The IUPAC name of 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole (CID 143046507) is 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole.
What is the SMILES notation for 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole?
The canonical SMILES for 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole is CN1CCC(CCCCOc2cc(C3=NC4(C)CC=C(Cl)C=C4N3)c(Cl)cn2)CC1.
What is the InChIKey of 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole?
The InChIKey is NBPCMPAXLZVIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O/c1-23-9-6-17(24)13-20(23)27-22(28-23)18-14-21(26-15-19(18)25)30-12-4-3-5-16-7-10-29(2)11-8-16/h6,13-16H,3-5,7-12H2,1-2H3,(H,27,28).
What are the key properties of 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole?
6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole has a molecular weight of 449.43 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole is sourced from PubChem (CID 143046507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).