[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone

C28H29N3O3 — CID 142409923

IUPAC[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H29N3O3/c1-19-7-9-20(10-8-19)18-34-25-12-11-22(17-26(25)33-2)28(32)31-15-13-21(14-16-31)27-29-23-5-3-4-6-24(23)30-27/h3-12,17,21H,13-16,18H2,1-2H3,(H,29,30)
InChIKeyJITDWQVJBHRCCK-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.48
Rot. Bonds6

About [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone (PubChem CID 142409923) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone
PubChem CID142409923
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H29N3O3/c1-19-7-9-20(10-8-19)18-34-25-12-11-22(17-26(25)33-2)28(32)31-15-13-21(14-16-31)27-29-23-5-3-4-6-24(23)30-27/h3-12,17,21H,13-16,18H2,1-2H3,(H,29,30)
InChIKeyJITDWQVJBHRCCK-UHFFFAOYSA-N
XLogP5.48
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone (CID 142409923) is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone is COc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone?
The InChIKey is JITDWQVJBHRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-7-9-20(10-8-19)18-34-25-12-11-22(17-26(25)33-2)28(32)31-15-13-21(14-16-31)27-29-23-5-3-4-6-24(23)30-27/h3-12,17,21H,13-16,18H2,1-2H3,(H,29,30).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone?
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone has a molecular weight of 455.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 142409923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).