ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate

C21H38N2O5 — CID 13053896

IUPACethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(NCCC(=O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C21H38N2O5/c1-3-27-20(25)14-10-5-6-11-17-23(21(26)28-4-2)22-16-15-19(24)18-12-8-7-9-13-18/h18,22H,3-17H2,1-2H3
InChIKeyKQKAFFGZLMFIEY-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.00
Rot. Bonds14

About ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate

ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate (PubChem CID 13053896) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate
PubChem CID13053896
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Nameethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(NCCC(=O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C21H38N2O5/c1-3-27-20(25)14-10-5-6-11-17-23(21(26)28-4-2)22-16-15-19(24)18-12-8-7-9-13-18/h18,22H,3-17H2,1-2H3
InChIKeyKQKAFFGZLMFIEY-UHFFFAOYSA-N
XLogP4.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate
CID 70516181
1-cyclohexyldecan-1-one
CID 63409715
ethyl 3-[cyclooctanecarbonyl(methyl)amino]propanoate
CID 65023078
diethyl icosanedioate
CID 5058538
ethyl 7-(dimethylamino)heptanoate
CID 170069476
1-cycloheptylpentan-1-one
CID 65399298
[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
CID 23550610
ethyl 7-(3-cyclohexyloxypropylcarbamoylamino)heptanoate
CID 55794353
diethyl hexanedioate
CID 160747628
ethyl 3-(cyclododecylamino)propanoate
CID 63476894
diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate
CID 23466293

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate?
The IUPAC name of ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate (CID 13053896) is ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate.
What is the SMILES notation for ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate?
The canonical SMILES for ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate is CCOC(=O)CCCCCCN(NCCC(=O)C1CCCCC1)C(=O)OCC.
What is the InChIKey of ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate?
The InChIKey is KQKAFFGZLMFIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-3-27-20(25)14-10-5-6-11-17-23(21(26)28-4-2)22-16-15-19(24)18-12-8-7-9-13-18/h18,22H,3-17H2,1-2H3.
What are the key properties of ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate?
ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate has a molecular weight of 398.54 g/mol, XLogP of 4.00, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate is sourced from PubChem (CID 13053896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).