N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide

C24H21NO5 — CID 90576179

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
SMILESCCOc1ccc2ccccc2c1C(=O)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO5/c1-2-27-21-11-9-17-7-3-4-8-19(17)23(21)24(26)25-13-5-6-14-28-18-10-12-20-22(15-18)30-16-29-20/h3-4,7-12,15H,2,13-14,16H2,1H3,(H,25,26)
InChIKeyQSKVJNYEXYECIQ-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.78
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide (PubChem CID 90576179) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
PubChem CID90576179
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
SMILESCCOc1ccc2ccccc2c1C(=O)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO5/c1-2-27-21-11-9-17-7-3-4-8-19(17)23(21)24(26)25-13-5-6-14-28-18-10-12-20-22(15-18)30-16-29-20/h3-4,7-12,15H,2,13-14,16H2,1H3,(H,25,26)
InChIKeyQSKVJNYEXYECIQ-UHFFFAOYSA-N
XLogP3.78
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
2-ethoxy-N-(4-pyridin-3-yloxybut-2-ynyl)naphthalene-1-carboxamide
CID 90578907
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxybenzenesulfonamide
CID 90576332
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90551875
2-ethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]naphthalene-1-carboxamide
CID 90549244
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90550070

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide (CID 90576179) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide is CCOc1ccc2ccccc2c1C(=O)NCC#CCOc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide?
The InChIKey is QSKVJNYEXYECIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-2-27-21-11-9-17-7-3-4-8-19(17)23(21)24(26)25-13-5-6-14-28-18-10-12-20-22(15-18)30-16-29-20/h3-4,7-12,15H,2,13-14,16H2,1H3,(H,25,26).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide has a molecular weight of 403.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide is sourced from PubChem (CID 90576179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).