N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine

C34H48N2O4 — CID 23044051

IUPACN'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
SMILESCOc1cccc(CCNCCCCCCNCCc2ccc(OC)c(OC)c2CCc2cccc(OC)c2)c1
InChIInChI=1S/C34H48N2O4/c1-37-30-13-9-11-27(25-30)15-17-32-29(16-18-33(39-3)34(32)40-4)20-24-36-22-8-6-5-7-21-35-23-19-28-12-10-14-31(26-28)38-2/h9-14,16,18,25-26,35-36H,5-8,15,17,19-24H2,1-4H3
InChIKeyRYCACJLOQUFPAI-UHFFFAOYSA-N
MW548.77 g/mol
LogP6.03
Rot. Bonds20

About N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine

N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine (PubChem CID 23044051) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
PubChem CID23044051
Molecular FormulaC34H48N2O4
Molecular Weight548.77 g/mol
Exact Mass548.36
IUPAC NameN'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
SMILESCOc1cccc(CCNCCCCCCNCCc2ccc(OC)c(OC)c2CCc2cccc(OC)c2)c1
InChIInChI=1S/C34H48N2O4/c1-37-30-13-9-11-27(25-30)15-17-32-29(16-18-33(39-3)34(32)40-4)20-24-36-22-8-6-5-7-21-35-23-19-28-12-10-14-31(26-28)38-2/h9-14,16,18,25-26,35-36H,5-8,15,17,19-24H2,1-4H3
InChIKeyRYCACJLOQUFPAI-UHFFFAOYSA-N
XLogP6.03
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
CID 44523550
N'-[2-(2-benzyl-3,4-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 70045441
N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-propylpropan-1-amine
CID 23043997
N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
N-(2-cyclohexylethyl)-N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]hexanediamide
CID 57235543
N'-[2-[2-[2-(3,5-dimethoxyphenyl)ethyl]-3,4-dimethoxyphenyl]ethyl]-N-(2-phenylethyl)hexanediamide
CID 23043900
N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 19830354
N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride
CID 70065567
N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 103846287

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine?
The IUPAC name of N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine (CID 23044051) is N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine?
The canonical SMILES for N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine is COc1cccc(CCNCCCCCCNCCc2ccc(OC)c(OC)c2CCc2cccc(OC)c2)c1.
What is the InChIKey of N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine?
The InChIKey is RYCACJLOQUFPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O4/c1-37-30-13-9-11-27(25-30)15-17-32-29(16-18-33(39-3)34(32)40-4)20-24-36-22-8-6-5-7-21-35-23-19-28-12-10-14-31(26-28)38-2/h9-14,16,18,25-26,35-36H,5-8,15,17,19-24H2,1-4H3.
What are the key properties of N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine?
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine has a molecular weight of 548.77 g/mol, XLogP of 6.03, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine is sourced from PubChem (CID 23044051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).