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

C19H30Cl2N4O2 — CID 119394253

IUPAC4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN1CCNCC1.Cl
InChIInChI=1S/C19H29ClN4O2.ClH/c1-14(2)17(23-18(25)15-4-6-16(20)7-5-15)19(26)22-8-3-11-24-12-9-21-10-13-24;/h4-7,14,17,21H,3,8-13H2,1-2H3,(H,22,26)(H,23,25);1H
InChIKeyYEDITPJZSMYCDY-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.93
Rot. Bonds8

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

4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride (PubChem CID 119394253) has the molecular formula C19H30Cl2N4O2 and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
PubChem CID119394253
Molecular FormulaC19H30Cl2N4O2
Molecular Weight417.38 g/mol
Exact Mass416.17
IUPAC Name4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN1CCNCC1.Cl
InChIInChI=1S/C19H29ClN4O2.ClH/c1-14(2)17(23-18(25)15-4-6-16(20)7-5-15)19(26)22-8-3-11-24-12-9-21-10-13-24;/h4-7,14,17,21H,3,8-13H2,1-2H3,(H,22,26)(H,23,25);1H
InChIKeyYEDITPJZSMYCDY-UHFFFAOYSA-N
XLogP1.93
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 46523639
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119394221
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-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
4-chloro-N-[1-(3-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 111429014
2-fluoro-N-[3-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)butan-2-yl]benzamide
CID 119445980
N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55660238
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
CID 2510831
N-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpropylamino)ethyl]benzamide;hydrochloride
CID 119390719

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride (CID 119394253) is 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN1CCNCC1.Cl.
What is the InChIKey of 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride?
The InChIKey is YEDITPJZSMYCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2.ClH/c1-14(2)17(23-18(25)15-4-6-16(20)7-5-15)19(26)22-8-3-11-24-12-9-21-10-13-24;/h4-7,14,17,21H,3,8-13H2,1-2H3,(H,22,26)(H,23,25);1H.
What are the key properties of 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride?
4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride has a molecular weight of 417.38 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119394253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).