N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine

C33H40N8O — CID 11706779

IUPACN'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESCOc1ccc2nc(CNCc3ccc(CN(CCNCc4ccccn4)CCNCc4ccccn4)cc3)[nH]c2c1
InChIInChI=1S/C33H40N8O/c1-42-30-12-13-31-32(20-30)40-33(39-31)24-36-21-26-8-10-27(11-9-26)25-41(18-16-34-22-28-6-2-4-14-37-28)19-17-35-23-29-7-3-5-15-38-29/h2-15,20,34-36H,16-19,21-25H2,1H3,(H,39,40)
InChIKeyIZPOKVGJYMEIIJ-UHFFFAOYSA-N
MW564.74 g/mol
LogP4.03
Rot. Bonds17

About N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine

N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine (PubChem CID 11706779) has the molecular formula C33H40N8O and a molecular weight of 564.74 g/mol. Its IUPAC name is N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
PubChem CID11706779
Molecular FormulaC33H40N8O
Molecular Weight564.74 g/mol
Exact Mass564.33
IUPAC NameN'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESCOc1ccc2nc(CNCc3ccc(CN(CCNCc4ccccn4)CCNCc4ccccn4)cc3)[nH]c2c1
InChIInChI=1S/C33H40N8O/c1-42-30-12-13-31-32(20-30)40-33(39-31)24-36-21-26-8-10-27(11-9-26)25-41(18-16-34-22-28-6-2-4-14-37-28)19-17-35-23-29-7-3-5-15-38-29/h2-15,20,34-36H,16-19,21-25H2,1H3,(H,39,40)
InChIKeyIZPOKVGJYMEIIJ-UHFFFAOYSA-N
XLogP4.03
TPSA103.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.74
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine (CID 11706779) is N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine is COc1ccc2nc(CNCc3ccc(CN(CCNCc4ccccn4)CCNCc4ccccn4)cc3)[nH]c2c1.
What is the InChIKey of N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?
The InChIKey is IZPOKVGJYMEIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O/c1-42-30-12-13-31-32(20-30)40-33(39-31)24-36-21-26-8-10-27(11-9-26)25-41(18-16-34-22-28-6-2-4-14-37-28)19-17-35-23-29-7-3-5-15-38-29/h2-15,20,34-36H,16-19,21-25H2,1H3,(H,39,40).
What are the key properties of N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?
N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 564.74 g/mol, XLogP of 4.03, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 11706779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).