N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine

C48H62N4O2 — CID 10930604

IUPACN'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine
SMILESCOc1ccccc1CNCCCCCCNCc1ccc(-c2ccc(-c3ccc(CNCCCCCCNCc4ccccc4OC)cc3)cc2)cc1
InChIInChI=1S/C48H62N4O2/c1-53-47-17-9-7-15-45(47)37-51-33-13-5-3-11-31-49-35-39-19-23-41(24-20-39)43-27-29-44(30-28-43)42-25-21-40(22-26-42)36-50-32-12-4-6-14-34-52-38-46-16-8-10-18-48(46)54-2/h7-10,15-30,49-52H,3-6,11-14,31-38H2,1-2H3
InChIKeyQDTZWUCQANGCAZ-UHFFFAOYSA-N
MW727.05 g/mol
LogP9.92
Rot. Bonds26

About N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine

N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine (PubChem CID 10930604) has the molecular formula C48H62N4O2 and a molecular weight of 727.05 g/mol. Its IUPAC name is N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine
PubChem CID10930604
Molecular FormulaC48H62N4O2
Molecular Weight727.05 g/mol
Exact Mass726.49
IUPAC NameN'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine
SMILESCOc1ccccc1CNCCCCCCNCc1ccc(-c2ccc(-c3ccc(CNCCCCCCNCc4ccccc4OC)cc3)cc2)cc1
InChIInChI=1S/C48H62N4O2/c1-53-47-17-9-7-15-45(47)37-51-33-13-5-3-11-31-49-35-39-19-23-41(24-20-39)43-27-29-44(30-28-43)42-25-21-40(22-26-42)36-50-32-12-4-6-14-34-52-38-46-16-8-10-18-48(46)54-2/h7-10,15-30,49-52H,3-6,11-14,31-38H2,1-2H3
InChIKeyQDTZWUCQANGCAZ-UHFFFAOYSA-N
XLogP9.92
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.05
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine with MolForge

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Related Compounds

N'-[(2-methoxyphenyl)methyl]-N-methylhexane-1,6-diamine
CID 14914753
N-[(2-methoxyphenyl)methyl]hexan-1-amine
CID 4716798
N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 542258
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17292771
5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
CID 115491458
5-[(2-methoxyphenyl)methylamino]pentyl acetate
CID 82533082
N,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675
1-(4-cyclopropylphenyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 79979679
4-[(2-methoxyphenyl)methylamino]butanamide
CID 60863188
1-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 738542
N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320
N-[[4-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 54911552

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine?
The IUPAC name of N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine (CID 10930604) is N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine?
The canonical SMILES for N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine is COc1ccccc1CNCCCCCCNCc1ccc(-c2ccc(-c3ccc(CNCCCCCCNCc4ccccc4OC)cc3)cc2)cc1.
What is the InChIKey of N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine?
The InChIKey is QDTZWUCQANGCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N4O2/c1-53-47-17-9-7-15-45(47)37-51-33-13-5-3-11-31-49-35-39-19-23-41(24-20-39)43-27-29-44(30-28-43)42-25-21-40(22-26-42)36-50-32-12-4-6-14-34-52-38-46-16-8-10-18-48(46)54-2/h7-10,15-30,49-52H,3-6,11-14,31-38H2,1-2H3.
What are the key properties of N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine?
N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine has a molecular weight of 727.05 g/mol, XLogP of 9.92, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine is sourced from PubChem (CID 10930604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).