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

C22H29N5 — CID 10286987

IUPACN'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCNCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C22H29N5/c1-23-13-4-5-15-27(16-21-25-18-10-2-3-11-19(18)26-21)20-12-6-8-17-9-7-14-24-22(17)20/h2-3,7,9-11,14,20,23H,4-6,8,12-13,15-16H2,1H3,(H,25,26)
InChIKeyNFSWESOWDXVPBY-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.84
Rot. Bonds8

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

N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 10286987) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID10286987
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC NameN'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCNCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C22H29N5/c1-23-13-4-5-15-27(16-21-25-18-10-2-3-11-19(18)26-21)20-12-6-8-17-9-7-14-24-22(17)20/h2-3,7,9-11,14,20,23H,4-6,8,12-13,15-16H2,1H3,(H,25,26)
InChIKeyNFSWESOWDXVPBY-UHFFFAOYSA-N
XLogP3.84
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 10286987) is N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is CNCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is NFSWESOWDXVPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-23-13-4-5-15-27(16-21-25-18-10-2-3-11-19(18)26-21)20-12-6-8-17-9-7-14-24-22(17)20/h2-3,7,9-11,14,20,23H,4-6,8,12-13,15-16H2,1H3,(H,25,26).
What are the key properties of N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 363.51 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-ylmethyl)-N-methyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 10286987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).