ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate

C20H21NO3 — CID 100704037

IUPACethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-8-5-9-18(13-17)21-19(22)16-11-10-14-6-3-4-7-15(14)12-16/h5,8-13H,2-4,6-7H2,1H3,(H,21,22)
InChIKeyQVDFOSNBBOMEPO-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.99
Rot. Bonds4

About ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate

ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate (PubChem CID 100704037) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
PubChem CID100704037
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-8-5-9-18(13-17)21-19(22)16-11-10-14-6-3-4-7-15(14)12-16/h5,8-13H,2-4,6-7H2,1H3,(H,21,22)
InChIKeyQVDFOSNBBOMEPO-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 9228157
ethyl 4-methyl-3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704068
ethyl 3-[(2-carbamoylcyclohexene-1-carbonyl)amino]benzoate
CID 13307424
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 17492553
ethyl 3-acetamidobenzoate
CID 700589
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 43823245
ethyl 3-[[4-(diethylamino)benzoyl]amino]benzoate
CID 5194656
4-(aminomethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide;ethyl acetate
CID 162027640

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate?
The IUPAC name of ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate (CID 100704037) is ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1.
What is the InChIKey of ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate?
The InChIKey is QVDFOSNBBOMEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-24-20(23)17-8-5-9-18(13-17)21-19(22)16-11-10-14-6-3-4-7-15(14)12-16/h5,8-13H,2-4,6-7H2,1H3,(H,21,22).
What are the key properties of ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate?
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate has a molecular weight of 323.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate is sourced from PubChem (CID 100704037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).