ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate

C22H26N2O4 — CID 112974963

IUPACethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NCCOc1ccc2c(c1)CCCC2
InChIInChI=1S/C22H26N2O4/c1-2-27-21(25)19-9-5-6-10-20(19)24-22(26)23-13-14-28-18-12-11-16-7-3-4-8-17(16)15-18/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H2,23,24,26)
InChIKeyMXYOPSNMSUGNGX-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.94
Rot. Bonds7

About ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate

ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate (PubChem CID 112974963) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate
PubChem CID112974963
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NCCOc1ccc2c(c1)CCCC2
InChIInChI=1S/C22H26N2O4/c1-2-27-21(25)19-9-5-6-10-20(19)24-22(26)23-13-14-28-18-12-11-16-7-3-4-8-17(16)15-18/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H2,23,24,26)
InChIKeyMXYOPSNMSUGNGX-UHFFFAOYSA-N
XLogP3.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-(2-methoxyphenyl)urea
CID 112974776
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112974787
ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974677
methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974199
2-methyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzamide
CID 113101544
1-(2,5-dimethoxyphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]urea
CID 112974940
ethyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 17492553
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-quinolin-8-ylurea
CID 112974813
2-(2-methylphenyl)-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]acetamide
CID 113101580
1-[(2-methoxyphenyl)methyl]-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]urea
CID 112974871
N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]butanamide
CID 113101532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate?
The IUPAC name of ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate (CID 112974963) is ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)NCCOc1ccc2c(c1)CCCC2.
What is the InChIKey of ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate?
The InChIKey is MXYOPSNMSUGNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-2-27-21(25)19-9-5-6-10-20(19)24-22(26)23-13-14-28-18-12-11-16-7-3-4-8-17(16)15-18/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H2,23,24,26).
What are the key properties of ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate?
ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 112974963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).