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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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).