4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide

C21H34N4O3 — CID 119394221

IUPAC4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCCCN2CCNCC2)C(C)C)cc1
InChIInChI=1S/C21H34N4O3/c1-4-28-18-8-6-17(7-9-18)20(26)24-19(16(2)3)21(27)23-10-5-13-25-14-11-22-12-15-25/h6-9,16,19,22H,4-5,10-15H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyHIFUUXHOBRJRTR-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.25
Rot. Bonds10

About 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide

4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide (PubChem CID 119394221) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
PubChem CID119394221
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCCCN2CCNCC2)C(C)C)cc1
InChIInChI=1S/C21H34N4O3/c1-4-28-18-8-6-17(7-9-18)20(26)24-19(16(2)3)21(27)23-10-5-13-25-14-11-22-12-15-25/h6-9,16,19,22H,4-5,10-15H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyHIFUUXHOBRJRTR-UHFFFAOYSA-N
XLogP1.25
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119392270
4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253
N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55660238
4-ethoxy-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)benzamide
CID 119403546
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[3-methyl-1-oxo-1-(2-pyrrolidin-3-ylethylamino)butan-2-yl]benzamide
CID 119537745
4-(2-methoxyethoxy)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392575
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
4-ethoxy-N-[1-(3-indol-1-ylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42910684
N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
CID 119394218
4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 46523639

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide (CID 119394221) is 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)NCCCN2CCNCC2)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide?
The InChIKey is HIFUUXHOBRJRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-4-28-18-8-6-17(7-9-18)20(26)24-19(16(2)3)21(27)23-10-5-13-25-14-11-22-12-15-25/h6-9,16,19,22H,4-5,10-15H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide?
4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide has a molecular weight of 390.53 g/mol, XLogP of 1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide is sourced from PubChem (CID 119394221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).