2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide

C28H30N4O2 — CID 11676846

IUPAC2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(CN2CCCC(COc3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)C2)cc1
InChIInChI=1S/C28H30N4O2/c1-19-4-6-20(7-5-19)16-32-14-2-3-21(17-32)18-34-24-11-8-22(9-12-24)28-30-25-13-10-23(27(29)33)15-26(25)31-28/h4-13,15,21H,2-3,14,16-18H2,1H3,(H2,29,33)(H,30,31)
InChIKeyRDBJTQRXUDHNQX-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.93
Rot. Bonds7

About 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide

2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11676846) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11676846
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(CN2CCCC(COc3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)C2)cc1
InChIInChI=1S/C28H30N4O2/c1-19-4-6-20(7-5-19)16-32-14-2-3-21(17-32)18-34-24-11-8-22(9-12-24)28-30-25-13-10-23(27(29)33)15-26(25)31-28/h4-13,15,21H,2-3,14,16-18H2,1H3,(H2,29,33)(H,30,31)
InChIKeyRDBJTQRXUDHNQX-UHFFFAOYSA-N
XLogP4.93
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 11676846) is 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide is Cc1ccc(CN2CCCC(COc3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)C2)cc1.
What is the InChIKey of 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is RDBJTQRXUDHNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-19-4-6-20(7-5-19)16-32-14-2-3-21(17-32)18-34-24-11-8-22(9-12-24)28-30-25-13-10-23(27(29)33)15-26(25)31-28/h4-13,15,21H,2-3,14,16-18H2,1H3,(H2,29,33)(H,30,31).
What are the key properties of 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-methylphenyl)methyl]piperidin-3-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11676846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).