N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride

C20H26BrClN4O — CID 44534287

IUPACN'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride
SMILESCCOc1c(Br)cc(C)cc1CNCCCNc1nc2ccccc2[nH]1.Cl
InChIInChI=1S/C20H25BrN4O.ClH/c1-3-26-19-15(11-14(2)12-16(19)21)13-22-9-6-10-23-20-24-17-7-4-5-8-18(17)25-20;/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3,(H2,23,24,25);1H
InChIKeyORTLAUXONQHEBH-UHFFFAOYSA-N
MW453.81 g/mol
LogP5.05
Rot. Bonds9

About N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride

N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride (PubChem CID 44534287) has the molecular formula C20H26BrClN4O and a molecular weight of 453.81 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride
PubChem CID44534287
Molecular FormulaC20H26BrClN4O
Molecular Weight453.81 g/mol
Exact Mass452.10
IUPAC NameN'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride
SMILESCCOc1c(Br)cc(C)cc1CNCCCNc1nc2ccccc2[nH]1.Cl
InChIInChI=1S/C20H25BrN4O.ClH/c1-3-26-19-15(11-14(2)12-16(19)21)13-22-9-6-10-23-20-24-17-7-4-5-8-18(17)25-20;/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3,(H2,23,24,25);1H
InChIKeyORTLAUXONQHEBH-UHFFFAOYSA-N
XLogP5.05
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.81
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride (CID 44534287) is N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride is CCOc1c(Br)cc(C)cc1CNCCCNc1nc2ccccc2[nH]1.Cl.
What is the InChIKey of N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride?
The InChIKey is ORTLAUXONQHEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O.ClH/c1-3-26-19-15(11-14(2)12-16(19)21)13-22-9-6-10-23-20-24-17-7-4-5-8-18(17)25-20;/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride?
N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 453.81 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-yl)-N-[(3-bromo-2-ethoxy-5-methylphenyl)methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44534287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).