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

C20H33ClN4O3 — CID 119392270

IUPAC4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(C(=O)NCCCN2CCNCC2)C(C)C)cc1.Cl
InChIInChI=1S/C20H32N4O3.ClH/c1-15(2)18(23-19(25)16-5-7-17(27-3)8-6-16)20(26)22-9-4-12-24-13-10-21-11-14-24;/h5-8,15,18,21H,4,9-14H2,1-3H3,(H,22,26)(H,23,25);1H
InChIKeyAZEJBMWRUNMCQI-UHFFFAOYSA-N
MW412.96 g/mol
LogP1.28
Rot. Bonds9

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

4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride (PubChem CID 119392270) has the molecular formula C20H33ClN4O3 and a molecular weight of 412.96 g/mol. Its IUPAC name is 4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
PubChem CID119392270
Molecular FormulaC20H33ClN4O3
Molecular Weight412.96 g/mol
Exact Mass412.22
IUPAC Name4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(C(=O)NCCCN2CCNCC2)C(C)C)cc1.Cl
InChIInChI=1S/C20H32N4O3.ClH/c1-15(2)18(23-19(25)16-5-7-17(27-3)8-6-16)20(26)22-9-4-12-24-13-10-21-11-14-24;/h5-8,15,18,21H,4,9-14H2,1-3H3,(H,22,26)(H,23,25);1H
InChIKeyAZEJBMWRUNMCQI-UHFFFAOYSA-N
XLogP1.28
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 51.28
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-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119394221
N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55660238
4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
4-methoxy-N-[3-methyl-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 51221501
N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
CID 119394218
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
N-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpropylamino)ethyl]benzamide;hydrochloride
CID 119390719
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
4-(2-methoxyethoxy)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392575
4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119511819
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-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride (CID 119392270) is 4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride is COc1ccc(C(=O)NC(C(=O)NCCCN2CCNCC2)C(C)C)cc1.Cl.
What is the InChIKey of 4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride?
The InChIKey is AZEJBMWRUNMCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.ClH/c1-15(2)18(23-19(25)16-5-7-17(27-3)8-6-16)20(26)22-9-4-12-24-13-10-21-11-14-24;/h5-8,15,18,21H,4,9-14H2,1-3H3,(H,22,26)(H,23,25);1H.
What are the key properties of 4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride?
4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119392270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).