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

C44H62N4O2 — CID 11204682

IUPACN'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
SMILESCCN(CCCCCCNc1ccc(-c2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C44H62N4O2/c1-5-47(35-39-19-11-13-21-43(39)49-3)33-17-9-7-15-31-45-41-27-23-37(24-28-41)38-25-29-42(30-26-38)46-32-16-8-10-18-34-48(6-2)36-40-20-12-14-22-44(40)50-4/h11-14,19-30,45-46H,5-10,15-18,31-36H2,1-4H3
InChIKeyOXYGPYKFZHTXST-UHFFFAOYSA-N
MW679.01 g/mol
LogP10.36
Rot. Bonds25

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

N'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine (PubChem CID 11204682) has the molecular formula C44H62N4O2 and a molecular weight of 679.01 g/mol. Its IUPAC name is N'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]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]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
PubChem CID11204682
Molecular FormulaC44H62N4O2
Molecular Weight679.01 g/mol
Exact Mass678.49
IUPAC NameN'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
SMILESCCN(CCCCCCNc1ccc(-c2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C44H62N4O2/c1-5-47(35-39-19-11-13-21-43(39)49-3)33-17-9-7-15-31-45-41-27-23-37(24-28-41)38-25-29-42(30-26-38)46-32-16-8-10-18-34-48(6-2)36-40-20-12-14-22-44(40)50-4/h11-14,19-30,45-46H,5-10,15-18,31-36H2,1-4H3
InChIKeyOXYGPYKFZHTXST-UHFFFAOYSA-N
XLogP10.36
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 510.36
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-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]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]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine (CID 11204682) is N'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]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]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]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine is CCN(CCCCCCNc1ccc(-c2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.
What is the InChIKey of N'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
The InChIKey is OXYGPYKFZHTXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N4O2/c1-5-47(35-39-19-11-13-21-43(39)49-3)33-17-9-7-15-31-45-41-27-23-37(24-28-41)38-25-29-42(30-26-38)46-32-16-8-10-18-34-48(6-2)36-40-20-12-14-22-44(40)50-4/h11-14,19-30,45-46H,5-10,15-18,31-36H2,1-4H3.
What are the key properties of N'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine?
N'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine has a molecular weight of 679.01 g/mol, XLogP of 10.36, 25 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]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 11204682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).