diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate

C22H41NO5 — CID 3017623

IUPACdiethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C22H41NO5/c1-3-27-21(25)15-11-6-5-10-14-19(22(26)28-4-2)23-17-16-20(24)18-12-8-7-9-13-18/h18-20,23-24H,3-17H2,1-2H3
InChIKeyDWBUWRWBSIVVAH-UHFFFAOYSA-N
MW399.57 g/mol
LogP3.74
Rot. Bonds15

About diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate

diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate (PubChem CID 3017623) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate
PubChem CID3017623
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Namediethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C22H41NO5/c1-3-27-21(25)15-11-6-5-10-14-19(22(26)28-4-2)23-17-16-20(24)18-12-8-7-9-13-18/h18-20,23-24H,3-17H2,1-2H3
InChIKeyDWBUWRWBSIVVAH-UHFFFAOYSA-N
XLogP3.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate
CID 23466293
ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate
CID 154476249
(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid
CID 70597266
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
ethyl 2-(cyclohexylamino)nonanoate
CID 63524115
diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
CID 20563076
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
propyl 4-cyclopentyl-4-hydroxybutanoate
CID 62071388
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate?
The IUPAC name of diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate (CID 3017623) is diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate.
What is the SMILES notation for diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate?
The canonical SMILES for diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate is CCOC(=O)CCCCCCC(NCCC(O)C1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate?
The InChIKey is DWBUWRWBSIVVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5/c1-3-27-21(25)15-11-6-5-10-14-19(22(26)28-4-2)23-17-16-20(24)18-12-8-7-9-13-18/h18-20,23-24H,3-17H2,1-2H3.
What are the key properties of diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate?
diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate has a molecular weight of 399.57 g/mol, XLogP of 3.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate is sourced from PubChem (CID 3017623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).