ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate

C16H25N3O3 — CID 108995337

IUPACethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)NCCCN(C)C)cc1
InChIInChI=1S/C16H25N3O3/c1-4-22-16(21)13-6-8-14(9-7-13)18-12-15(20)17-10-5-11-19(2)3/h6-9,18H,4-5,10-12H2,1-3H3,(H,17,20)
InChIKeyUNMRYWSFRYXCEQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.34
Rot. Bonds9

About ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate

ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate (PubChem CID 108995337) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate
PubChem CID108995337
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)NCCCN(C)C)cc1
InChIInChI=1S/C16H25N3O3/c1-4-22-16(21)13-6-8-14(9-7-13)18-12-15(20)17-10-5-11-19(2)3/h6-9,18H,4-5,10-12H2,1-3H3,(H,17,20)
InChIKeyUNMRYWSFRYXCEQ-UHFFFAOYSA-N
XLogP1.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate
CID 86908699
ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108960648
2-[4-(dimethylamino)anilino]-N-[3-(dimethylamino)propyl]acetamide
CID 108995317
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366834
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170
2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate
CID 11573328
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
N-[3-(dimethylamino)propyl]-2-(2,6-dimethylanilino)acetamide
CID 108995266
ethyl 4-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]benzoate
CID 109007993
ethyl 4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 29470932
ethyl 4-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]benzoate
CID 51178437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate (CID 108995337) is ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(NCC(=O)NCCCN(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate?
The InChIKey is UNMRYWSFRYXCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-22-16(21)13-6-8-14(9-7-13)18-12-15(20)17-10-5-11-19(2)3/h6-9,18H,4-5,10-12H2,1-3H3,(H,17,20).
What are the key properties of ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate?
ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate has a molecular weight of 307.39 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 108995337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).