N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C19H29NO3 — CID 66937672

IUPACN-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCCOC(CCCNC(=O)C1CCc2ccccc2C1)OCC
InChIInChI=1S/C19H29NO3/c1-3-22-18(23-4-2)10-7-13-20-19(21)17-12-11-15-8-5-6-9-16(15)14-17/h5-6,8-9,17-18H,3-4,7,10-14H2,1-2H3,(H,20,21)
InChIKeySGOKMVSMTAQYTA-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.09
Rot. Bonds9

About N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66937672) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66937672
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC NameN-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCCOC(CCCNC(=O)C1CCc2ccccc2C1)OCC
InChIInChI=1S/C19H29NO3/c1-3-22-18(23-4-2)10-7-13-20-19(21)17-12-11-15-8-5-6-9-16(15)14-17/h5-6,8-9,17-18H,3-4,7,10-14H2,1-2H3,(H,20,21)
InChIKeySGOKMVSMTAQYTA-UHFFFAOYSA-N
XLogP3.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66937672) is N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CCOC(CCCNC(=O)C1CCc2ccccc2C1)OCC.
What is the InChIKey of N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is SGOKMVSMTAQYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-22-18(23-4-2)10-7-13-20-19(21)17-12-11-15-8-5-6-9-16(15)14-17/h5-6,8-9,17-18H,3-4,7,10-14H2,1-2H3,(H,20,21).
What are the key properties of N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-diethoxybutyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66937672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).