2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole

C23H29ClN4O — CID 11407300

IUPAC2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
SMILESCc1cc(C)c2nc(-c3cnc(OCCCC4CCN(C)CC4)cc3Cl)[nH]c2c1
InChIInChI=1S/C23H29ClN4O/c1-15-11-16(2)22-20(12-15)26-23(27-22)18-14-25-21(13-19(18)24)29-10-4-5-17-6-8-28(3)9-7-17/h11-14,17H,4-10H2,1-3H3,(H,26,27)
InChIKeyCZXBEGBIJAJZQD-UHFFFAOYSA-N
MW412.97 g/mol
LogP5.40
Rot. Bonds6

About 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole

2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole (PubChem CID 11407300) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
PubChem CID11407300
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole
SMILESCc1cc(C)c2nc(-c3cnc(OCCCC4CCN(C)CC4)cc3Cl)[nH]c2c1
InChIInChI=1S/C23H29ClN4O/c1-15-11-16(2)22-20(12-15)26-23(27-22)18-14-25-21(13-19(18)24)29-10-4-5-17-6-8-28(3)9-7-17/h11-14,17H,4-10H2,1-3H3,(H,26,27)
InChIKeyCZXBEGBIJAJZQD-UHFFFAOYSA-N
XLogP5.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 55.40
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

5-(4,6-dimethyl-1H-benzimidazol-2-yl)-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24803713
5-tert-butyl-4-methyl-2-[5-methyl-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-1H-benzimidazole
CID 59812220
2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole
CID 11258459
carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid
CID 157292636
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-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884
5-chloro-4-methyl-2-[4-methyl-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazol-5-yl]-1H-benzimidazole
CID 42638420
[1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine
CID 118057725
1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 72943279
6-chloro-2-[5-chloro-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-3a-methyl-1,4-dihydrobenzimidazole
CID 143046507
2-(2,4-dimethylpyrimidin-5-yl)-4,6-dimethyl-1H-benzimidazole
CID 90401113
5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine
CID 57434768

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole (CID 11407300) is 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole is Cc1cc(C)c2nc(-c3cnc(OCCCC4CCN(C)CC4)cc3Cl)[nH]c2c1.
What is the InChIKey of 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole?
The InChIKey is CZXBEGBIJAJZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-15-11-16(2)22-20(12-15)26-23(27-22)18-14-25-21(13-19(18)24)29-10-4-5-17-6-8-28(3)9-7-17/h11-14,17H,4-10H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole?
2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole has a molecular weight of 412.97 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[3-(1-methylpiperidin-4-yl)propoxy]-3-pyridinyl]-4,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 11407300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).