1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride

C22H37ClN2O4 — CID 156583221

IUPAC1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
SMILESCCCCN(CCCC)CCCOC(=O)c1cccc(N)c1C(=O)OCCC.Cl
InChIInChI=1S/C22H36N2O4.ClH/c1-4-7-13-24(14-8-5-2)15-10-17-28-21(25)18-11-9-12-19(23)20(18)22(26)27-16-6-3;/h9,11-12H,4-8,10,13-17,23H2,1-3H3;1H
InChIKeyOJLUVLCFALYXOB-UHFFFAOYSA-N
MW429.00 g/mol
LogP4.71
Rot. Bonds14

About 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride

1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride (PubChem CID 156583221) has the molecular formula C22H37ClN2O4 and a molecular weight of 429.00 g/mol. Its IUPAC name is 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
PubChem CID156583221
Molecular FormulaC22H37ClN2O4
Molecular Weight429.00 g/mol
Exact Mass428.24
IUPAC Name1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
SMILESCCCCN(CCCC)CCCOC(=O)c1cccc(N)c1C(=O)OCCC.Cl
InChIInChI=1S/C22H36N2O4.ClH/c1-4-7-13-24(14-8-5-2)15-10-17-28-21(25)18-11-9-12-19(23)20(18)22(26)27-16-6-3;/h9,11-12H,4-8,10,13-17,23H2,1-3H3;1H
InChIKeyOJLUVLCFALYXOB-UHFFFAOYSA-N
XLogP4.71
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841851
2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
CID 24841866
1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
CID 156583233
bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
CID 71441917
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate
CID 154120389
3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
CID 163330081
2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841871
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride?
The IUPAC name of 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride (CID 156583221) is 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride.
What is the SMILES notation for 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride?
The canonical SMILES for 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride is CCCCN(CCCC)CCCOC(=O)c1cccc(N)c1C(=O)OCCC.Cl.
What is the InChIKey of 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride?
The InChIKey is OJLUVLCFALYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4.ClH/c1-4-7-13-24(14-8-5-2)15-10-17-28-21(25)18-11-9-12-19(23)20(18)22(26)27-16-6-3;/h9,11-12H,4-8,10,13-17,23H2,1-3H3;1H.
What are the key properties of 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride?
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride has a molecular weight of 429.00 g/mol, XLogP of 4.71, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride is sourced from PubChem (CID 156583221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).