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

C45H64N4O2 — CID 11181553

IUPACN'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
SMILESCCN(CCCCCCNc1ccc(Cc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C45H64N4O2/c1-5-48(36-40-19-11-13-21-44(40)50-3)33-17-9-7-15-31-46-42-27-23-38(24-28-42)35-39-25-29-43(30-26-39)47-32-16-8-10-18-34-49(6-2)37-41-20-12-14-22-45(41)51-4/h11-14,19-30,46-47H,5-10,15-18,31-37H2,1-4H3
InChIKeyCAAWONCYYQXLJB-UHFFFAOYSA-N
MW693.03 g/mol
LogP10.28
Rot. Bonds26

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

N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine (PubChem CID 11181553) has the molecular formula C45H64N4O2 and a molecular weight of 693.03 g/mol. Its IUPAC name is N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
PubChem CID11181553
Molecular FormulaC45H64N4O2
Molecular Weight693.03 g/mol
Exact Mass692.50
IUPAC NameN'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
SMILESCCN(CCCCCCNc1ccc(Cc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C45H64N4O2/c1-5-48(36-40-19-11-13-21-44(40)50-3)33-17-9-7-15-31-46-42-27-23-38(24-28-42)35-39-25-29-43(30-26-39)47-32-16-8-10-18-34-49(6-2)37-41-20-12-14-22-45(41)51-4/h11-14,19-30,46-47H,5-10,15-18,31-37H2,1-4H3
InChIKeyCAAWONCYYQXLJB-UHFFFAOYSA-N
XLogP10.28
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.03
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
The IUPAC name of N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine (CID 11181553) is N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
The canonical SMILES for N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine is CCN(CCCCCCNc1ccc(Cc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.
What is the InChIKey of N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
The InChIKey is CAAWONCYYQXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4O2/c1-5-48(36-40-19-11-13-21-44(40)50-3)33-17-9-7-15-31-46-42-27-23-38(24-28-42)35-39-25-29-43(30-26-39)47-32-16-8-10-18-34-49(6-2)37-41-20-12-14-22-45(41)51-4/h11-14,19-30,46-47H,5-10,15-18,31-37H2,1-4H3.
What are the key properties of N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine has a molecular weight of 693.03 g/mol, XLogP of 10.28, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 11181553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).