N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine

C25H44N6 — CID 10252009

IUPACN-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine
SMILESCC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C
InChIInChI=1S/C25H44N6/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28)
InChIKeyKLKKWCPJBTXWOV-UHFFFAOYSA-N
MW428.67 g/mol
LogP3.99
Rot. Bonds13

About N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine

N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine (PubChem CID 10252009) has the molecular formula C25H44N6 and a molecular weight of 428.67 g/mol. Its IUPAC name is N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine
PubChem CID10252009
Molecular FormulaC25H44N6
Molecular Weight428.67 g/mol
Exact Mass428.36
IUPAC NameN-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine
SMILESCC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C
InChIInChI=1S/C25H44N6/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28)
InChIKeyKLKKWCPJBTXWOV-UHFFFAOYSA-N
XLogP3.99
TPSA50.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzimidazole
CID 5798
2-Aminobenzimidazole
CID 13624
Lerisetron
CID 65997
2-Methylbenzimidazole
CID 11984
Benzimidazole, 2-butyl-
CID 22122
2-Ethylbenzimidazole
CID 15807
1H-Benzimidazole-2-methanamine
CID 145820
2-(pyridin-3-yl)-1H-1,3-benzodiazole
CID 247635
Tecastemizole
CID 123618
2-((4-pyridin-2-ylpiperazine-1-yl)methyl)-1H-benzimidazole
CID 5025739
2-tert-Butylbenzimidazole
CID 32366
2-(2'-Pyridyl)benzimidazole
CID 70821

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine (CID 10252009) is N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine is CC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C.
What is the InChIKey of N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine?
The InChIKey is KLKKWCPJBTXWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28).
What are the key properties of N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine?
N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine has a molecular weight of 428.67 g/mol, XLogP of 3.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[bis(2-methylpropyl)amino]propyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 10252009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).