N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine

C52H70N6O2 — CID 19938408

IUPACN-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CCCC)CCCC)cc3)nc3ccccc32)cc1
InChIInChI=1S/C52H70N6O2/c1-5-9-33-55(34-10-6-2)37-19-41-59-45-29-25-43(26-30-45)51-53-47-21-13-15-23-49(47)57(51)39-17-18-40-58-50-24-16-14-22-48(50)54-52(58)44-27-31-46(32-28-44)60-42-20-38-56(35-11-7-3)36-12-8-4/h13-18,21-32H,5-12,19-20,33-42H2,1-4H3/b18-17+
InChIKeyJIKDWCBMJVTCCZ-ISLYRVAYSA-N
MW811.17 g/mol
LogP12.32
Rot. Bonds28

About N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine

N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine (PubChem CID 19938408) has the molecular formula C52H70N6O2 and a molecular weight of 811.17 g/mol. Its IUPAC name is N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine
PubChem CID19938408
Molecular FormulaC52H70N6O2
Molecular Weight811.17 g/mol
Exact Mass810.56
IUPAC NameN-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CCCC)CCCC)cc3)nc3ccccc32)cc1
InChIInChI=1S/C52H70N6O2/c1-5-9-33-55(34-10-6-2)37-19-41-59-45-29-25-43(26-30-45)51-53-47-21-13-15-23-49(47)57(51)39-17-18-40-58-50-24-16-14-22-48(50)54-52(58)44-27-31-46(32-28-44)60-42-20-38-56(35-11-7-3)36-12-8-4/h13-18,21-32H,5-12,19-20,33-42H2,1-4H3/b18-17+
InChIKeyJIKDWCBMJVTCCZ-ISLYRVAYSA-N
XLogP12.32
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.17
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine with MolForge

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Related Compounds

N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
CID 15291585
N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
CID 19938405
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 22684807
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
N,N-diethyl-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]ethanamine
CID 21391
2-(4-bromophenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001216
1-[2-(4-methoxyphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000523
1-[3-(3,5-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001345
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497
2-(4-bromophenyl)-1-[2-(4-ethylphenoxy)ethyl]benzimidazole
CID 17001185
2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
CID 84571493
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine (CID 19938408) is N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CCCC)CCCC)cc3)nc3ccccc32)cc1.
What is the InChIKey of N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine?
The InChIKey is JIKDWCBMJVTCCZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C52H70N6O2/c1-5-9-33-55(34-10-6-2)37-19-41-59-45-29-25-43(26-30-45)51-53-47-21-13-15-23-49(47)57(51)39-17-18-40-58-50-24-16-14-22-48(50)54-52(58)44-27-31-46(32-28-44)60-42-20-38-56(35-11-7-3)36-12-8-4/h13-18,21-32H,5-12,19-20,33-42H2,1-4H3/b18-17+.
What are the key properties of N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine?
N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine has a molecular weight of 811.17 g/mol, XLogP of 12.32, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine is sourced from PubChem (CID 19938408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).