bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate

C18H28N2O4 — CID 139953071

IUPACbis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
SMILESCN(C)CCCOC(=O)c1cccc(C(=O)OCCCN(C)C)c1
InChIInChI=1S/C18H28N2O4/c1-19(2)10-6-12-23-17(21)15-8-5-9-16(14-15)18(22)24-13-7-11-20(3)4/h5,8-9,14H,6-7,10-13H2,1-4H3
InChIKeyGWOBJAWSNWZVAU-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.90
Rot. Bonds10

About bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate

bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate (PubChem CID 139953071) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
PubChem CID139953071
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namebis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
SMILESCN(C)CCCOC(=O)c1cccc(C(=O)OCCCN(C)C)c1
InChIInChI=1S/C18H28N2O4/c1-19(2)10-6-12-23-17(21)15-8-5-9-16(14-15)18(22)24-13-7-11-20(3)4/h5,8-9,14H,6-7,10-13H2,1-4H3
InChIKeyGWOBJAWSNWZVAU-UHFFFAOYSA-N
XLogP1.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521

Frequently Asked Questions

What is the IUPAC name of bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate (CID 139953071) is bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate is CN(C)CCCOC(=O)c1cccc(C(=O)OCCCN(C)C)c1.
What is the InChIKey of bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate?
The InChIKey is GWOBJAWSNWZVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-19(2)10-6-12-23-17(21)15-8-5-9-16(14-15)18(22)24-13-7-11-20(3)4/h5,8-9,14H,6-7,10-13H2,1-4H3.
What are the key properties of bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate?
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate has a molecular weight of 336.43 g/mol, XLogP of 1.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 139953071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).