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

C46H66N4O2 — CID 11434003

IUPACN'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
SMILESCCN(CCCCCCNc1ccc(CCc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C46H66N4O2/c1-5-49(37-41-19-11-13-21-45(41)51-3)35-17-9-7-15-33-47-43-29-25-39(26-30-43)23-24-40-27-31-44(32-28-40)48-34-16-8-10-18-36-50(6-2)38-42-20-12-14-22-46(42)52-4/h11-14,19-22,25-32,47-48H,5-10,15-18,23-24,33-38H2,1-4H3
InChIKeyOPZOQOCNMRVIJJ-UHFFFAOYSA-N
MW707.06 g/mol
LogP10.48
Rot. Bonds27

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

N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine (PubChem CID 11434003) has the molecular formula C46H66N4O2 and a molecular weight of 707.06 g/mol. Its IUPAC name is N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
PubChem CID11434003
Molecular FormulaC46H66N4O2
Molecular Weight707.06 g/mol
Exact Mass706.52
IUPAC NameN'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
SMILESCCN(CCCCCCNc1ccc(CCc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C46H66N4O2/c1-5-49(37-41-19-11-13-21-45(41)51-3)35-17-9-7-15-33-47-43-29-25-39(26-30-43)23-24-40-27-31-44(32-28-40)48-34-16-8-10-18-36-50(6-2)38-42-20-12-14-22-46(42)52-4/h11-14,19-22,25-32,47-48H,5-10,15-18,23-24,33-38H2,1-4H3
InChIKeyOPZOQOCNMRVIJJ-UHFFFAOYSA-N
XLogP10.48
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 510.48
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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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
The IUPAC name of N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine (CID 11434003) is N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
The canonical SMILES for N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine is CCN(CCCCCCNc1ccc(CCc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.
What is the InChIKey of N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
The InChIKey is OPZOQOCNMRVIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N4O2/c1-5-49(37-41-19-11-13-21-45(41)51-3)35-17-9-7-15-33-47-43-29-25-39(26-30-43)23-24-40-27-31-44(32-28-40)48-34-16-8-10-18-36-50(6-2)38-42-20-12-14-22-46(42)52-4/h11-14,19-22,25-32,47-48H,5-10,15-18,23-24,33-38H2,1-4H3.
What are the key properties of N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine has a molecular weight of 707.06 g/mol, XLogP of 10.48, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 11434003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).