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

C32H38N8 — CID 11489510

IUPACN'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESc1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)nc1
InChIInChI=1S/C32H38N8/c1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-16,33-35H,17-25H2,(H,38,39)
InChIKeyARWLJINSMDRDDX-UHFFFAOYSA-N
MW534.71 g/mol
LogP4.02
Rot. Bonds16

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

N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine (PubChem CID 11489510) has the molecular formula C32H38N8 and a molecular weight of 534.71 g/mol. Its IUPAC name is N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
PubChem CID11489510
Molecular FormulaC32H38N8
Molecular Weight534.71 g/mol
Exact Mass534.32
IUPAC NameN'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESc1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)nc1
InChIInChI=1S/C32H38N8/c1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-16,33-35H,17-25H2,(H,38,39)
InChIKeyARWLJINSMDRDDX-UHFFFAOYSA-N
XLogP4.02
TPSA93.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine (CID 11489510) is N'-[[4-[(1H-benzimidazol-2-ylmethylamino)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-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine is c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc(CNCc3nc4ccccc4[nH]3)cc2)nc1.
What is the InChIKey of N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?
The InChIKey is ARWLJINSMDRDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8/c1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-16,33-35H,17-25H2,(H,38,39).
What are the key properties of N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine?
N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 534.71 g/mol, XLogP of 4.02, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 11489510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).