butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole

C24H32ClN3O — CID 143407737

IUPACbutane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole
SMILESCCCC.COc1ccccc1C1CCN(Cc2nc3ccc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C20H22ClN3O.C4H10/c1-25-19-5-3-2-4-16(19)14-8-10-24(11-9-14)13-20-22-17-7-6-15(21)12-18(17)23-20;1-3-4-2/h2-7,12,14H,8-11,13H2,1H3,(H,22,23);3-4H2,1-2H3
InChIKeyUXTIXJCRFVUQMI-UHFFFAOYSA-N
MW413.99 g/mol
LogP6.41
Rot. Bonds5

About butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole

butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole (PubChem CID 143407737) has the molecular formula C24H32ClN3O and a molecular weight of 413.99 g/mol. Its IUPAC name is butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Namebutane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole
PubChem CID143407737
Molecular FormulaC24H32ClN3O
Molecular Weight413.99 g/mol
Exact Mass413.22
IUPAC Namebutane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole
SMILESCCCC.COc1ccccc1C1CCN(Cc2nc3ccc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C20H22ClN3O.C4H10/c1-25-19-5-3-2-4-16(19)14-8-10-24(11-9-14)13-20-22-17-7-6-15(21)12-18(17)23-20;1-3-4-2/h2-7,12,14H,8-11,13H2,1H3,(H,22,23);3-4H2,1-2H3
InChIKeyUXTIXJCRFVUQMI-UHFFFAOYSA-N
XLogP6.41
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole (CID 143407737) is butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole is CCCC.COc1ccccc1C1CCN(Cc2nc3ccc(Cl)cc3[nH]2)CC1.
What is the InChIKey of butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is UXTIXJCRFVUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O.C4H10/c1-25-19-5-3-2-4-16(19)14-8-10-24(11-9-14)13-20-22-17-7-6-15(21)12-18(17)23-20;1-3-4-2/h2-7,12,14H,8-11,13H2,1H3,(H,22,23);3-4H2,1-2H3.
What are the key properties of butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole?
butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 413.99 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;6-chloro-2-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 143407737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).