1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine

C38H58N4O2 — CID 23624871

IUPAC1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine
SMILESCCN(CCCCCCNc1ccc(NCCCCCCN(CC)Cc2ccccc2OC)cc1)Cc1ccccc1OC
InChIInChI=1S/C38H58N4O2/c1-5-41(31-33-19-11-13-21-37(33)43-3)29-17-9-7-15-27-39-35-23-25-36(26-24-35)40-28-16-8-10-18-30-42(6-2)32-34-20-12-14-22-38(34)44-4/h11-14,19-26,39-40H,5-10,15-18,27-32H2,1-4H3
InChIKeyLDVMPEHILZZOPY-UHFFFAOYSA-N
MW602.91 g/mol
LogP8.69
Rot. Bonds24

About 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine

1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine (PubChem CID 23624871) has the molecular formula C38H58N4O2 and a molecular weight of 602.91 g/mol. Its IUPAC name is 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine
PubChem CID23624871
Molecular FormulaC38H58N4O2
Molecular Weight602.91 g/mol
Exact Mass602.46
IUPAC Name1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine
SMILESCCN(CCCCCCNc1ccc(NCCCCCCN(CC)Cc2ccccc2OC)cc1)Cc1ccccc1OC
InChIInChI=1S/C38H58N4O2/c1-5-41(31-33-19-11-13-21-37(33)43-3)29-17-9-7-15-27-39-35-23-25-36(26-24-35)40-28-16-8-10-18-30-42(6-2)32-34-20-12-14-22-38(34)44-4/h11-14,19-26,39-40H,5-10,15-18,27-32H2,1-4H3
InChIKeyLDVMPEHILZZOPY-UHFFFAOYSA-N
XLogP8.69
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.91
LogP ≤ 58.69
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 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine (CID 23624871) is 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine is CCN(CCCCCCNc1ccc(NCCCCCCN(CC)Cc2ccccc2OC)cc1)Cc1ccccc1OC.
What is the InChIKey of 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine?
The InChIKey is LDVMPEHILZZOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O2/c1-5-41(31-33-19-11-13-21-37(33)43-3)29-17-9-7-15-27-39-35-23-25-36(26-24-35)40-28-16-8-10-18-30-42(6-2)32-34-20-12-14-22-38(34)44-4/h11-14,19-26,39-40H,5-10,15-18,27-32H2,1-4H3.
What are the key properties of 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine?
1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine has a molecular weight of 602.91 g/mol, XLogP of 8.69, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]benzene-1,4-diamine is sourced from PubChem (CID 23624871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).