ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C19H29N3O4 — CID 108960648

IUPACethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCCN(C)C)cc1
InChIInChI=1S/C19H29N3O4/c1-6-26-16(23)14-8-10-15(11-9-14)21-18(25)19(2,3)17(24)20-12-7-13-22(4)5/h8-11H,6-7,12-13H2,1-5H3,(H,20,24)(H,21,25)
InChIKeyOHLLINLGHYACJH-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.90
Rot. Bonds9

About ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108960648) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108960648
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nameethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCCN(C)C)cc1
InChIInChI=1S/C19H29N3O4/c1-6-26-16(23)14-8-10-15(11-9-14)21-18(25)19(2,3)17(24)20-12-7-13-22(4)5/h8-11H,6-7,12-13H2,1-5H3,(H,20,24)(H,21,25)
InChIKeyOHLLINLGHYACJH-UHFFFAOYSA-N
XLogP1.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate
CID 108995337
ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108957736
N-(4-bromophenyl)-N'-[3-(dimethylamino)propyl]-2,2-dimethylpropanediamide
CID 108960603
ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
N-[3-(dimethylamino)propyl]-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108960576
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
N-[3-(dimethylamino)propyl]-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108960617
N-[3-[bis(2-hydroxyethyl)amino]propyl]-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 58419108
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085
N-butyl-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108957863
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
CID 109046051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108960648) is ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCCN(C)C)cc1.
What is the InChIKey of ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is OHLLINLGHYACJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-6-26-16(23)14-8-10-15(11-9-14)21-18(25)19(2,3)17(24)20-12-7-13-22(4)5/h8-11H,6-7,12-13H2,1-5H3,(H,20,24)(H,21,25).
What are the key properties of ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 363.46 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108960648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).