methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate

C34H60N2O3 — CID 141007454

IUPACmethyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(=O)OC)cc1CCC(=O)NCCCN(C)C
InChIInChI=1S/C34H60N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-23-24-32(34(38)39-4)29-31(30)25-26-33(37)35-27-21-28-36(2)3/h23-24,29H,5-22,25-28H2,1-4H3,(H,35,37)
InChIKeyBDIGUOHMUPSYKC-UHFFFAOYSA-N
MW544.87 g/mol
LogP8.28
Rot. Bonds25

About methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate

methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate (PubChem CID 141007454) has the molecular formula C34H60N2O3 and a molecular weight of 544.87 g/mol. Its IUPAC name is methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate
PubChem CID141007454
Molecular FormulaC34H60N2O3
Molecular Weight544.87 g/mol
Exact Mass544.46
IUPAC Namemethyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(=O)OC)cc1CCC(=O)NCCCN(C)C
InChIInChI=1S/C34H60N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-23-24-32(34(38)39-4)29-31(30)25-26-33(37)35-27-21-28-36(2)3/h23-24,29H,5-22,25-28H2,1-4H3,(H,35,37)
InChIKeyBDIGUOHMUPSYKC-UHFFFAOYSA-N
XLogP8.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.87
LogP ≤ 58.28
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

methyl 4-methyl-3-pentylbenzoate
CID 142303739
[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
CID 18520292
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
N-[3-[iodo(methyl)amino]propyl]-3-(2-octoxyphenyl)propanamide
CID 163824215
3,4-didodecylbenzoic acid
CID 71073316
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
N-[3-(dimethylamino)propyl]tetradecanamide;phosphoric acid
CID 71587478
N-[[4-[2-(dimethylamino)ethyl]-3-methoxyphenyl]methyl]nonanamide
CID 67659751
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185
6-(2-heptylphenyl)-N-(2-hydroxyethyl)hexanamide
CID 101051335

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate?
The IUPAC name of methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate (CID 141007454) is methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate.
What is the SMILES notation for methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate?
The canonical SMILES for methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate is CCCCCCCCCCCCCCCCCCc1ccc(C(=O)OC)cc1CCC(=O)NCCCN(C)C.
What is the InChIKey of methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate?
The InChIKey is BDIGUOHMUPSYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-23-24-32(34(38)39-4)29-31(30)25-26-33(37)35-27-21-28-36(2)3/h23-24,29H,5-22,25-28H2,1-4H3,(H,35,37).
What are the key properties of methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate?
methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate has a molecular weight of 544.87 g/mol, XLogP of 8.28, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate is sourced from PubChem (CID 141007454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).