[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine

C28H38N4 — CID 25207950

IUPAC[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine
SMILESCC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C28H38N4/c1-28(16-7-3-2-4-8-17-28)31-18-14-24(15-19-31)32-26-13-6-5-12-25(26)30-27(32)23-11-9-10-22(20-23)21-29/h5-6,9-13,20,24H,2-4,7-8,14-19,21,29H2,1H3
InChIKeyVUWAQJRSLBBCLH-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.30
Rot. Bonds4

About [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine

[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine (PubChem CID 25207950) has the molecular formula C28H38N4 and a molecular weight of 430.64 g/mol. Its IUPAC name is [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine
PubChem CID25207950
Molecular FormulaC28H38N4
Molecular Weight430.64 g/mol
Exact Mass430.31
IUPAC Name[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine
SMILESCC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C28H38N4/c1-28(16-7-3-2-4-8-17-28)31-18-14-24(15-19-31)32-26-13-6-5-12-25(26)30-27(32)23-11-9-10-22(20-23)21-29/h5-6,9-13,20,24H,2-4,7-8,14-19,21,29H2,1H3
InChIKeyVUWAQJRSLBBCLH-UHFFFAOYSA-N
XLogP6.30
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine?
The IUPAC name of [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine (CID 25207950) is [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine.
What is the SMILES notation for [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine?
The canonical SMILES for [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine is CC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1.
What is the InChIKey of [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine?
The InChIKey is VUWAQJRSLBBCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4/c1-28(16-7-3-2-4-8-17-28)31-18-14-24(15-19-31)32-26-13-6-5-12-25(26)30-27(32)23-11-9-10-22(20-23)21-29/h5-6,9-13,20,24H,2-4,7-8,14-19,21,29H2,1H3.
What are the key properties of [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine?
[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine has a molecular weight of 430.64 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenyl]methanamine is sourced from PubChem (CID 25207950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).