N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride

C23H37ClN4 — CID 45263555

IUPACN'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
SMILESCl.c1ccc2cc(CNCCCCNCCCCN3CCNCC3)ccc2c1
InChIInChI=1S/C23H36N4.ClH/c1-2-8-23-19-21(9-10-22(23)7-1)20-26-13-4-3-11-24-12-5-6-16-27-17-14-25-15-18-27;/h1-2,7-10,19,24-26H,3-6,11-18,20H2;1H
InChIKeyNJGJLVCXGYFHAR-UHFFFAOYSA-N
MW405.03 g/mol
LogP3.41
Rot. Bonds12

About N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride

N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride (PubChem CID 45263555) has the molecular formula C23H37ClN4 and a molecular weight of 405.03 g/mol. Its IUPAC name is N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
PubChem CID45263555
Molecular FormulaC23H37ClN4
Molecular Weight405.03 g/mol
Exact Mass404.27
IUPAC NameN'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
SMILESCl.c1ccc2cc(CNCCCCNCCCCN3CCNCC3)ccc2c1
InChIInChI=1S/C23H36N4.ClH/c1-2-8-23-19-21(9-10-22(23)7-1)20-26-13-4-3-11-24-12-5-6-16-27-17-14-25-15-18-27;/h1-2,7-10,19,24-26H,3-6,11-18,20H2;1H
InChIKeyNJGJLVCXGYFHAR-UHFFFAOYSA-N
XLogP3.41
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.03
LogP ≤ 53.41
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'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride (CID 45263555) is N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride is Cl.c1ccc2cc(CNCCCCNCCCCN3CCNCC3)ccc2c1.
What is the InChIKey of N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride?
The InChIKey is NJGJLVCXGYFHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4.ClH/c1-2-8-23-19-21(9-10-22(23)7-1)20-26-13-4-3-11-24-12-5-6-16-27-17-14-25-15-18-27;/h1-2,7-10,19,24-26H,3-6,11-18,20H2;1H.
What are the key properties of N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride?
N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride has a molecular weight of 405.03 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(naphthalen-2-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45263555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).