6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide

C29H43N3O4 — CID 142707447

IUPAC6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide
SMILESCN(C)CCCC(=O)N(CCCCCC(=O)NOC1CCCCO1)CCc1cccc2ccccc12
InChIInChI=1S/C29H43N3O4/c1-31(2)20-11-17-28(34)32(22-19-25-14-10-13-24-12-5-6-15-26(24)25)21-8-3-4-16-27(33)30-36-29-18-7-9-23-35-29/h5-6,10,12-15,29H,3-4,7-9,11,16-23H2,1-2H3,(H,30,33)
InChIKeyUYEVRIRHCBBOMG-UHFFFAOYSA-N
MW497.68 g/mol
LogP4.69
Rot. Bonds15

About 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide

6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide (PubChem CID 142707447) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide.

Molecular Properties

Compound Name6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide
PubChem CID142707447
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide
SMILESCN(C)CCCC(=O)N(CCCCCC(=O)NOC1CCCCO1)CCc1cccc2ccccc12
InChIInChI=1S/C29H43N3O4/c1-31(2)20-11-17-28(34)32(22-19-25-14-10-13-24-12-5-6-15-26(24)25)21-8-3-4-16-27(33)30-36-29-18-7-9-23-35-29/h5-6,10,12-15,29H,3-4,7-9,11,16-23H2,1-2H3,(H,30,33)
InChIKeyUYEVRIRHCBBOMG-UHFFFAOYSA-N
XLogP4.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide?
The IUPAC name of 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide (CID 142707447) is 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide.
What is the SMILES notation for 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide?
The canonical SMILES for 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide is CN(C)CCCC(=O)N(CCCCCC(=O)NOC1CCCCO1)CCc1cccc2ccccc12.
What is the InChIKey of 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide?
The InChIKey is UYEVRIRHCBBOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-31(2)20-11-17-28(34)32(22-19-25-14-10-13-24-12-5-6-15-26(24)25)21-8-3-4-16-27(33)30-36-29-18-7-9-23-35-29/h5-6,10,12-15,29H,3-4,7-9,11,16-23H2,1-2H3,(H,30,33).
What are the key properties of 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide?
6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide has a molecular weight of 497.68 g/mol, XLogP of 4.69, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)butanoyl-(2-naphthalen-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide is sourced from PubChem (CID 142707447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).