1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine

C28H32N4O — CID 12891623

IUPAC1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N4O/c1-33-25-13-11-22(12-14-25)15-18-31-19-16-24(17-20-31)29-28-30-26-9-5-6-10-27(26)32(28)21-23-7-3-2-4-8-23/h2-14,24H,15-21H2,1H3,(H,29,30)
InChIKeyGIYFBXCUCPHTPT-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.21
Rot. Bonds8

About 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine

1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine (PubChem CID 12891623) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
PubChem CID12891623
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N4O/c1-33-25-13-11-22(12-14-25)15-18-31-19-16-24(17-20-31)29-28-30-26-9-5-6-10-27(26)32(28)21-23-7-3-2-4-8-23/h2-14,24H,15-21H2,1H3,(H,29,30)
InChIKeyGIYFBXCUCPHTPT-UHFFFAOYSA-N
XLogP5.21
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine?
The IUPAC name of 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine (CID 12891623) is 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine is COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine?
The InChIKey is GIYFBXCUCPHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-33-25-13-11-22(12-14-25)15-18-31-19-16-24(17-20-31)29-28-30-26-9-5-6-10-27(26)32(28)21-23-7-3-2-4-8-23/h2-14,24H,15-21H2,1H3,(H,29,30).
What are the key properties of 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine?
1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine has a molecular weight of 440.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 12891623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).