2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine

C27H29N5 — CID 163730046

IUPAC2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine
SMILESCC1C=CC=C(CN(CCn2cnc3ccccc32)CCn2cnc3ccccc32)C=C1
InChIInChI=1S/C27H29N5/c1-22-7-6-8-23(14-13-22)19-30(15-17-31-20-28-24-9-2-4-11-26(24)31)16-18-32-21-29-25-10-3-5-12-27(25)32/h2-14,20-22H,15-19H2,1H3
InChIKeyKYVJAKCCUSBMIS-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.08
Rot. Bonds8

About 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine

2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine (PubChem CID 163730046) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine
PubChem CID163730046
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine
SMILESCC1C=CC=C(CN(CCn2cnc3ccccc32)CCn2cnc3ccccc32)C=C1
InChIInChI=1S/C27H29N5/c1-22-7-6-8-23(14-13-22)19-30(15-17-31-20-28-24-9-2-4-11-26(24)31)16-18-32-21-29-25-10-3-5-12-27(25)32/h2-14,20-22H,15-19H2,1H3
InChIKeyKYVJAKCCUSBMIS-UHFFFAOYSA-N
XLogP5.08
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine (CID 163730046) is 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine is CC1C=CC=C(CN(CCn2cnc3ccccc32)CCn2cnc3ccccc32)C=C1.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine?
The InChIKey is KYVJAKCCUSBMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-22-7-6-8-23(14-13-22)19-30(15-17-31-20-28-24-9-2-4-11-26(24)31)16-18-32-21-29-25-10-3-5-12-27(25)32/h2-14,20-22H,15-19H2,1H3.
What are the key properties of 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine?
2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine has a molecular weight of 423.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[2-(benzimidazol-1-yl)ethyl]-N-[(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanamine is sourced from PubChem (CID 163730046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).