N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C23H31N5 — CID 10237323

IUPACN'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCN(C)CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C23H31N5/c1-27(2)15-5-6-16-28(17-22-25-19-11-3-4-12-20(19)26-22)21-13-7-9-18-10-8-14-24-23(18)21/h3-4,8,10-12,14,21H,5-7,9,13,15-17H2,1-2H3,(H,25,26)
InChIKeyKSXGYXRHMMQMJD-UHFFFAOYSA-N
MW377.54 g/mol
LogP4.18
Rot. Bonds8

About N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 10237323) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID10237323
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC NameN'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCN(C)CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C23H31N5/c1-27(2)15-5-6-16-28(17-22-25-19-11-3-4-12-20(19)26-22)21-13-7-9-18-10-8-14-24-23(18)21/h3-4,8,10-12,14,21H,5-7,9,13,15-17H2,1-2H3,(H,25,26)
InChIKeyKSXGYXRHMMQMJD-UHFFFAOYSA-N
XLogP4.18
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 10237323) is N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is CN(C)CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is KSXGYXRHMMQMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5/c1-27(2)15-5-6-16-28(17-22-25-19-11-3-4-12-20(19)26-22)21-13-7-9-18-10-8-14-24-23(18)21/h3-4,8,10-12,14,21H,5-7,9,13,15-17H2,1-2H3,(H,25,26).
What are the key properties of N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 377.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 10237323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).