2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride

C21H39ClN2O3 — CID 24838005

IUPAC2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride
SMILESCCCCCCC(C)NCCOC(=O)c1ccc(N(CC)CC)cc1.Cl.O
InChIInChI=1S/C21H36N2O2.ClH.H2O/c1-5-8-9-10-11-18(4)22-16-17-25-21(24)19-12-14-20(15-13-19)23(6-2)7-3;;/h12-15,18,22H,5-11,16-17H2,1-4H3;1H;1H2
InChIKeyQLVBHOQKQJCXSJ-UHFFFAOYSA-N
MW403.01 g/mol
LogP4.24
Rot. Bonds13

About 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride

2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride (PubChem CID 24838005) has the molecular formula C21H39ClN2O3 and a molecular weight of 403.01 g/mol. Its IUPAC name is 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride
PubChem CID24838005
Molecular FormulaC21H39ClN2O3
Molecular Weight403.01 g/mol
Exact Mass402.26
IUPAC Name2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride
SMILESCCCCCCC(C)NCCOC(=O)c1ccc(N(CC)CC)cc1.Cl.O
InChIInChI=1S/C21H36N2O2.ClH.H2O/c1-5-8-9-10-11-18(4)22-16-17-25-21(24)19-12-14-20(15-13-19)23(6-2)7-3;;/h12-15,18,22H,5-11,16-17H2,1-4H3;1H;1H2
InChIKeyQLVBHOQKQJCXSJ-UHFFFAOYSA-N
XLogP4.24
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.01
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(octan-2-ylamino)propyl 4-aminobenzoate
CID 24843549
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
[(2S)-1-amino-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514955
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511

Frequently Asked Questions

What is the IUPAC name of 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride?
The IUPAC name of 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride (CID 24838005) is 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride.
What is the SMILES notation for 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride?
The canonical SMILES for 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride is CCCCCCC(C)NCCOC(=O)c1ccc(N(CC)CC)cc1.Cl.O.
What is the InChIKey of 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride?
The InChIKey is QLVBHOQKQJCXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2.ClH.H2O/c1-5-8-9-10-11-18(4)22-16-17-25-21(24)19-12-14-20(15-13-19)23(6-2)7-3;;/h12-15,18,22H,5-11,16-17H2,1-4H3;1H;1H2.
What are the key properties of 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride?
2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride has a molecular weight of 403.01 g/mol, XLogP of 4.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate;hydrate;hydrochloride is sourced from PubChem (CID 24838005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).