3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride

C16H23ClNO6- — CID 53347168

IUPAC3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride
SMILESCCOC(=O)Oc1ccc(C(=O)OCCCN(C)C)cc1OC.[Cl-]
InChIInChI=1S/C16H23NO6.ClH/c1-5-21-16(19)23-13-8-7-12(11-14(13)20-4)15(18)22-10-6-9-17(2)3;/h7-8,11H,5-6,9-10H2,1-4H3;1H/p-1
InChIKeyNWROUXRBNKBZRD-UHFFFAOYSA-M
MW360.81 g/mol
LogP-0.66
Rot. Bonds8

About 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride

3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride (PubChem CID 53347168) has the molecular formula C16H23ClNO6- and a molecular weight of 360.81 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride.

Molecular Properties

Compound Name3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride
PubChem CID53347168
Molecular FormulaC16H23ClNO6-
Molecular Weight360.81 g/mol
Exact Mass360.12
IUPAC Name3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride
SMILESCCOC(=O)Oc1ccc(C(=O)OCCCN(C)C)cc1OC.[Cl-]
InChIInChI=1S/C16H23NO6.ClH/c1-5-21-16(19)23-13-8-7-12(11-14(13)20-4)15(18)22-10-6-9-17(2)3;/h7-8,11H,5-6,9-10H2,1-4H3;1H/p-1
InChIKeyNWROUXRBNKBZRD-UHFFFAOYSA-M
XLogP-0.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
CID 15788451
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
CID 2912784
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
butyl 3-[acetyl(methyl)amino]-4-methoxybenzoate
CID 22948543

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride?
The IUPAC name of 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride (CID 53347168) is 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride.
What is the SMILES notation for 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride?
The canonical SMILES for 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride is CCOC(=O)Oc1ccc(C(=O)OCCCN(C)C)cc1OC.[Cl-].
What is the InChIKey of 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride?
The InChIKey is NWROUXRBNKBZRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23NO6.ClH/c1-5-21-16(19)23-13-8-7-12(11-14(13)20-4)15(18)22-10-6-9-17(2)3;/h7-8,11H,5-6,9-10H2,1-4H3;1H/p-1.
What are the key properties of 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride?
3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride has a molecular weight of 360.81 g/mol, XLogP of -0.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride is sourced from PubChem (CID 53347168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).