N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C21H30N4O — CID 53326307

IUPACN'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCOCc1cccc(CN(CCCCN)C2CCCc3cccnc32)n1
InChIInChI=1S/C21H30N4O/c1-26-16-19-10-5-9-18(24-19)15-25(14-3-2-12-22)20-11-4-7-17-8-6-13-23-21(17)20/h5-6,8-10,13,20H,2-4,7,11-12,14-16,22H2,1H3
InChIKeyOCIHURYPYFZKKV-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.24
Rot. Bonds9

About N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 53326307) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID53326307
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC NameN'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCOCc1cccc(CN(CCCCN)C2CCCc3cccnc32)n1
InChIInChI=1S/C21H30N4O/c1-26-16-19-10-5-9-18(24-19)15-25(14-3-2-12-22)20-11-4-7-17-8-6-13-23-21(17)20/h5-6,8-10,13,20H,2-4,7,11-12,14-16,22H2,1H3
InChIKeyOCIHURYPYFZKKV-UHFFFAOYSA-N
XLogP3.24
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 53326307) is N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is COCc1cccc(CN(CCCCN)C2CCCc3cccnc32)n1.
What is the InChIKey of N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is OCIHURYPYFZKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-26-16-19-10-5-9-18(24-19)15-25(14-3-2-12-22)20-11-4-7-17-8-6-13-23-21(17)20/h5-6,8-10,13,20H,2-4,7,11-12,14-16,22H2,1H3.
What are the key properties of N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 354.50 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-(methoxymethyl)-2-pyridinyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 53326307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).