1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate

C21H39NO5 — CID 164933268

IUPAC1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate
SMILESCOCCOC(=O)C1CCC(C(=O)OCCN(C(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C21H39NO5/c1-20(2,3)22(21(4,5)6)12-13-26-18(23)16-8-10-17(11-9-16)19(24)27-15-14-25-7/h16-17H,8-15H2,1-7H3
InChIKeyMQFHRBXAVPZHRR-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.42
Rot. Bonds8

About 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate

1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate (PubChem CID 164933268) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate
PubChem CID164933268
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate
SMILESCOCCOC(=O)C1CCC(C(=O)OCCN(C(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C21H39NO5/c1-20(2,3)22(21(4,5)6)12-13-26-18(23)16-8-10-17(11-9-16)19(24)27-15-14-25-7/h16-17H,8-15H2,1-7H3
InChIKeyMQFHRBXAVPZHRR-UHFFFAOYSA-N
XLogP3.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-[di(propan-2-yl)amino]ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate
CID 164933282
2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclobutanecarboxylate
CID 10192770
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 104563304
methyl 4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexane-1-carboxylate
CID 69299084
cyclopropanecarbonyl chloride;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclopropanecarboxylate
CID 158595485
4-O-(2-methoxyethyl) 1-O-(2-piperazin-1-ylethyl) cyclohexane-1,4-dicarboxylate
CID 164933248
2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
CID 59203981
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
2-methoxyethyl 3-aminocyclohexane-1-carboxylate
CID 63043382
2-fluoroethyl cyclopropanecarboxylate
CID 130693210
1-O-[2-(dipropylamino)ethyl] 2-O-(2-methoxyethyl) cyclohexane-1,2-dicarboxylate
CID 164933306
2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate
CID 70531981

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate (CID 164933268) is 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate is COCCOC(=O)C1CCC(C(=O)OCCN(C(C)(C)C)C(C)(C)C)CC1.
What is the InChIKey of 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is MQFHRBXAVPZHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO5/c1-20(2,3)22(21(4,5)6)12-13-26-18(23)16-8-10-17(11-9-16)19(24)27-15-14-25-7/h16-17H,8-15H2,1-7H3.
What are the key properties of 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate?
1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 385.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(ditert-butylamino)ethyl] 4-O-(2-methoxyethyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 164933268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).