N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine

C20H24Br2N4O — CID 44534163

IUPACN'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine
SMILESCCOc1c(Br)cc(Br)cc1CNCCCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C20H24Br2N4O/c1-2-27-19-14(11-15(21)12-16(19)22)13-23-9-5-6-10-24-20-25-17-7-3-4-8-18(17)26-20/h3-4,7-8,11-12,23H,2,5-6,9-10,13H2,1H3,(H2,24,25,26)
InChIKeyHDUWTXJEUXJTKM-UHFFFAOYSA-N
MW496.25 g/mol
LogP5.47
Rot. Bonds10

About N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine

N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine (PubChem CID 44534163) has the molecular formula C20H24Br2N4O and a molecular weight of 496.25 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine
PubChem CID44534163
Molecular FormulaC20H24Br2N4O
Molecular Weight496.25 g/mol
Exact Mass494.03
IUPAC NameN'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine
SMILESCCOc1c(Br)cc(Br)cc1CNCCCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C20H24Br2N4O/c1-2-27-19-14(11-15(21)12-16(19)22)13-23-9-5-6-10-24-20-25-17-7-3-4-8-18(17)26-20/h3-4,7-8,11-12,23H,2,5-6,9-10,13H2,1H3,(H2,24,25,26)
InChIKeyHDUWTXJEUXJTKM-UHFFFAOYSA-N
XLogP5.47
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.25
LogP ≤ 55.47
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-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine (CID 44534163) is N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine is CCOc1c(Br)cc(Br)cc1CNCCCCNc1nc2ccccc2[nH]1.
What is the InChIKey of N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine?
The InChIKey is HDUWTXJEUXJTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N4O/c1-2-27-19-14(11-15(21)12-16(19)22)13-23-9-5-6-10-24-20-25-17-7-3-4-8-18(17)26-20/h3-4,7-8,11-12,23H,2,5-6,9-10,13H2,1H3,(H2,24,25,26).
What are the key properties of N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine?
N'-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine has a molecular weight of 496.25 g/mol, XLogP of 5.47, 10 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-[(3,5-dibromo-2-ethoxyphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 44534163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).