6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide

C40H50N4O4 — CID 11215934

IUPAC6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide
SMILESCOc1ccccc1CNCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCNCc3ccccc3OC)cc2)cc1
InChIInChI=1S/C40H50N4O4/c1-47-37-15-9-7-13-33(37)29-41-27-11-3-5-17-39(45)43-35-23-19-31(20-24-35)32-21-25-36(26-22-32)44-40(46)18-6-4-12-28-42-30-34-14-8-10-16-38(34)48-2/h7-10,13-16,19-26,41-42H,3-6,11-12,17-18,27-30H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyPIPYWPQTPXCKHJ-UHFFFAOYSA-N
MW650.86 g/mol
LogP7.95
Rot. Bonds21

About 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide

6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide (PubChem CID 11215934) has the molecular formula C40H50N4O4 and a molecular weight of 650.86 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide
PubChem CID11215934
Molecular FormulaC40H50N4O4
Molecular Weight650.86 g/mol
Exact Mass650.38
IUPAC Name6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide
SMILESCOc1ccccc1CNCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCNCc3ccccc3OC)cc2)cc1
InChIInChI=1S/C40H50N4O4/c1-47-37-15-9-7-13-33(37)29-41-27-11-3-5-17-39(45)43-35-23-19-31(20-24-35)32-21-25-36(26-22-32)44-40(46)18-6-4-12-28-42-30-34-14-8-10-16-38(34)48-2/h7-10,13-16,19-26,41-42H,3-6,11-12,17-18,27-30H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyPIPYWPQTPXCKHJ-UHFFFAOYSA-N
XLogP7.95
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 57.95
H-Bond Donors ≤ 54
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 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide?
The IUPAC name of 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide (CID 11215934) is 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide.
What is the SMILES notation for 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide?
The canonical SMILES for 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide is COc1ccccc1CNCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCNCc3ccccc3OC)cc2)cc1.
What is the InChIKey of 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide?
The InChIKey is PIPYWPQTPXCKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O4/c1-47-37-15-9-7-13-33(37)29-41-27-11-3-5-17-39(45)43-35-23-19-31(20-24-35)32-21-25-36(26-22-32)44-40(46)18-6-4-12-28-42-30-34-14-8-10-16-38(34)48-2/h7-10,13-16,19-26,41-42H,3-6,11-12,17-18,27-30H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide?
6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide has a molecular weight of 650.86 g/mol, XLogP of 7.95, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyphenyl)methylamino]-N-[4-[4-[6-[(2-methoxyphenyl)methylamino]hexanoylamino]phenyl]phenyl]hexanamide is sourced from PubChem (CID 11215934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).