3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate

C17H28N2O5 — CID 170609272

IUPAC3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate
SMILESCCOc1cc(C(=O)OCCCNCCCN)cc(OC)c1OC
InChIInChI=1S/C17H28N2O5/c1-4-23-15-12-13(11-14(21-2)16(15)22-3)17(20)24-10-6-9-19-8-5-7-18/h11-12,19H,4-10,18H2,1-3H3
InChIKeyVRKYRTVCWLIWSR-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.59
Rot. Bonds12

About 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate

3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate (PubChem CID 170609272) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate
PubChem CID170609272
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate
SMILESCCOc1cc(C(=O)OCCCNCCCN)cc(OC)c1OC
InChIInChI=1S/C17H28N2O5/c1-4-23-15-12-13(11-14(21-2)16(15)22-3)17(20)24-10-6-9-19-8-5-7-18/h11-12,19H,4-10,18H2,1-3H3
InChIKeyVRKYRTVCWLIWSR-UHFFFAOYSA-N
XLogP1.59
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
ethyl 3,4,5-trimethoxybenzoate;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134211
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate?
The IUPAC name of 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate (CID 170609272) is 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate.
What is the SMILES notation for 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate?
The canonical SMILES for 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate is CCOc1cc(C(=O)OCCCNCCCN)cc(OC)c1OC.
What is the InChIKey of 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate?
The InChIKey is VRKYRTVCWLIWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-4-23-15-12-13(11-14(21-2)16(15)22-3)17(20)24-10-6-9-19-8-5-7-18/h11-12,19H,4-10,18H2,1-3H3.
What are the key properties of 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate?
3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate has a molecular weight of 340.42 g/mol, XLogP of 1.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate is sourced from PubChem (CID 170609272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).