ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate

C15H29NO4 — CID 106498688

IUPACethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)CCCOC)CC1
InChIInChI=1S/C15H29NO4/c1-4-20-14(17)13-6-8-15(18,9-7-13)12-16(2)10-5-11-19-3/h13,18H,4-12H2,1-3H3
InChIKeyLIQCGDPKIGNVHD-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.44
Rot. Bonds8

About ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 106498688) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID106498688
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nameethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)CCCOC)CC1
InChIInChI=1S/C15H29NO4/c1-4-20-14(17)13-6-8-15(18,9-7-13)12-16(2)10-5-11-19-3/h13,18H,4-12H2,1-3H3
InChIKeyLIQCGDPKIGNVHD-UHFFFAOYSA-N
XLogP1.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498759
ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498461
ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498540
ethyl 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498734
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498169
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate
CID 106497816
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106498924
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate (CID 106498688) is ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN(C)CCCOC)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is LIQCGDPKIGNVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-4-20-14(17)13-6-8-15(18,9-7-13)12-16(2)10-5-11-19-3/h13,18H,4-12H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).