6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide

C40H64Cl2N4O2 — CID 11814517

IUPAC6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide
SMILESCCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIInChI=1S/C40H64Cl2N4O2/c1-5-45(33-35-23-15-17-25-37(35)41)31-21-11-13-27-39(47)43(3)29-19-9-7-8-10-20-30-44(4)40(48)28-14-12-22-32-46(6-2)34-36-24-16-18-26-38(36)42/h15-18,23-26H,5-14,19-22,27-34H2,1-4H3
InChIKeyCFHDUYWCOGVCCF-UHFFFAOYSA-N
MW703.88 g/mol
LogP9.72
Rot. Bonds27

About 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide

6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide (PubChem CID 11814517) has the molecular formula C40H64Cl2N4O2 and a molecular weight of 703.88 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide
PubChem CID11814517
Molecular FormulaC40H64Cl2N4O2
Molecular Weight703.88 g/mol
Exact Mass702.44
IUPAC Name6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide
SMILESCCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIInChI=1S/C40H64Cl2N4O2/c1-5-45(33-35-23-15-17-25-37(35)41)31-21-11-13-27-39(47)43(3)29-19-9-7-8-10-20-30-44(4)40(48)28-14-12-22-32-46(6-2)34-36-24-16-18-26-38(36)42/h15-18,23-26H,5-14,19-22,27-34H2,1-4H3
InChIKeyCFHDUYWCOGVCCF-UHFFFAOYSA-N
XLogP9.72
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide?
The IUPAC name of 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide (CID 11814517) is 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide?
The canonical SMILES for 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide is CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide?
The InChIKey is CFHDUYWCOGVCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64Cl2N4O2/c1-5-45(33-35-23-15-17-25-37(35)41)31-21-11-13-27-39(47)43(3)29-19-9-7-8-10-20-30-44(4)40(48)28-14-12-22-32-46(6-2)34-36-24-16-18-26-38(36)42/h15-18,23-26H,5-14,19-22,27-34H2,1-4H3.
What are the key properties of 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide?
6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide has a molecular weight of 703.88 g/mol, XLogP of 9.72, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl-ethylamino]-N-[8-[6-[(2-chlorophenyl)methyl-ethylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide is sourced from PubChem (CID 11814517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).