ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate

C17H31NO5 — CID 121274834

IUPACethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate
SMILESCCOCOC(=O)C1CCC(OCOC2CCC(N)CC2)CC1
InChIInChI=1S/C17H31NO5/c1-2-20-11-23-17(19)13-3-7-15(8-4-13)21-12-22-16-9-5-14(18)6-10-16/h13-16H,2-12,18H2,1H3
InChIKeyWGXDPOQTVCQHAW-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.34
Rot. Bonds8

About ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate

ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate (PubChem CID 121274834) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate
PubChem CID121274834
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nameethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate
SMILESCCOCOC(=O)C1CCC(OCOC2CCC(N)CC2)CC1
InChIInChI=1S/C17H31NO5/c1-2-20-11-23-17(19)13-3-7-15(8-4-13)21-12-22-16-9-5-14(18)6-10-16/h13-16H,2-12,18H2,1H3
InChIKeyWGXDPOQTVCQHAW-UHFFFAOYSA-N
XLogP2.34
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-propoxyethyl 4-aminocyclohexane-1-carboxylate
CID 63684339
ethyl 4-[(4-aminocyclohexanecarbonyl)amino]cyclohexane-1-carboxylate
CID 60945042
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
2-(4-aminocyclohexyl)oxyacetamide
CID 62806870
4-amino-N,N-bis(2-ethoxyethyl)cyclohexane-1-carboxamide
CID 82960257
ethyl 4-(2-aminoethyl)cyclohexane-1-carboxylate;hydrochloride
CID 170913628
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
CID 148815962
octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate
CID 140892371
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate (CID 121274834) is ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate is CCOCOC(=O)C1CCC(OCOC2CCC(N)CC2)CC1.
What is the InChIKey of ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate?
The InChIKey is WGXDPOQTVCQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-2-20-11-23-17(19)13-3-7-15(8-4-13)21-12-22-16-9-5-14(18)6-10-16/h13-16H,2-12,18H2,1H3.
What are the key properties of ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate?
ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 4-[(4-aminocyclohexyl)oxymethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 121274834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).