6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide

C44H58N4O4 — CID 11331507

IUPAC6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide
SMILESCCN(CCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C44H58N4O4/c1-5-47(33-37-17-11-13-19-41(37)51-3)31-15-7-9-21-43(49)45-39-27-23-35(24-28-39)36-25-29-40(30-26-36)46-44(50)22-10-8-16-32-48(6-2)34-38-18-12-14-20-42(38)52-4/h11-14,17-20,23-30H,5-10,15-16,21-22,31-34H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyDQFITZQWLBZWPL-UHFFFAOYSA-N
MW706.97 g/mol
LogP9.41
Rot. Bonds23

About 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide

6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide (PubChem CID 11331507) has the molecular formula C44H58N4O4 and a molecular weight of 706.97 g/mol. Its IUPAC name is 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide.

Molecular Properties

Compound Name6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide
PubChem CID11331507
Molecular FormulaC44H58N4O4
Molecular Weight706.97 g/mol
Exact Mass706.45
IUPAC Name6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide
SMILESCCN(CCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C44H58N4O4/c1-5-47(33-37-17-11-13-19-41(37)51-3)31-15-7-9-21-43(49)45-39-27-23-35(24-28-39)36-25-29-40(30-26-36)46-44(50)22-10-8-16-32-48(6-2)34-38-18-12-14-20-42(38)52-4/h11-14,17-20,23-30H,5-10,15-16,21-22,31-34H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyDQFITZQWLBZWPL-UHFFFAOYSA-N
XLogP9.41
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.97
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide 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-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide?
The IUPAC name of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide (CID 11331507) is 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide.
What is the SMILES notation for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide?
The canonical SMILES for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide is CCN(CCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.
What is the InChIKey of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide?
The InChIKey is DQFITZQWLBZWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N4O4/c1-5-47(33-37-17-11-13-19-41(37)51-3)31-15-7-9-21-43(49)45-39-27-23-35(24-28-39)36-25-29-40(30-26-36)46-44(50)22-10-8-16-32-48(6-2)34-38-18-12-14-20-42(38)52-4/h11-14,17-20,23-30H,5-10,15-16,21-22,31-34H2,1-4H3,(H,45,49)(H,46,50).
What are the key properties of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide?
6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide has a molecular weight of 706.97 g/mol, XLogP of 9.41, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]phenyl]hexanamide is sourced from PubChem (CID 11331507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).