6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide

C42H70N4O2 — CID 10941381

IUPAC6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide
SMILESCCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C
InChIInChI=1S/C42H70N4O2/c1-7-45(35-39-27-19-17-25-37(39)3)33-23-13-15-29-41(47)43(5)31-21-11-9-10-12-22-32-44(6)42(48)30-16-14-24-34-46(8-2)36-40-28-20-18-26-38(40)4/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3
InChIKeyXFHXQJANHQMYQR-UHFFFAOYSA-N
MW663.05 g/mol
LogP9.03
Rot. Bonds27

About 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide

6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide (PubChem CID 10941381) has the molecular formula C42H70N4O2 and a molecular weight of 663.05 g/mol. Its IUPAC name is 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide.

Molecular Properties

Compound Name6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide
PubChem CID10941381
Molecular FormulaC42H70N4O2
Molecular Weight663.05 g/mol
Exact Mass662.55
IUPAC Name6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide
SMILESCCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C
InChIInChI=1S/C42H70N4O2/c1-7-45(35-39-27-19-17-25-37(39)3)33-23-13-15-29-41(47)43(5)31-21-11-9-10-12-22-32-44(6)42(48)30-16-14-24-34-46(8-2)36-40-28-20-18-26-38(40)4/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3
InChIKeyXFHXQJANHQMYQR-UHFFFAOYSA-N
XLogP9.03
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.05
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide?
The IUPAC name of 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide (CID 10941381) is 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide.
What is the SMILES notation for 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide?
The canonical SMILES for 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide is CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C.
What is the InChIKey of 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide?
The InChIKey is XFHXQJANHQMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N4O2/c1-7-45(35-39-27-19-17-25-37(39)3)33-23-13-15-29-41(47)43(5)31-21-11-9-10-12-22-32-44(6)42(48)30-16-14-24-34-46(8-2)36-40-28-20-18-26-38(40)4/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3.
What are the key properties of 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide?
6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide has a molecular weight of 663.05 g/mol, XLogP of 9.03, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-[(2-methylphenyl)methyl]amino]-N-[8-[6-[ethyl-[(2-methylphenyl)methyl]amino]hexanoyl-methylamino]octyl]-N-methylhexanamide is sourced from PubChem (CID 10941381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).