4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide

C21H32ClN3O2 — CID 46523639

IUPAC4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
SMILESCC1CCN(CCCNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)CC1
InChIInChI=1S/C21H32ClN3O2/c1-15(2)19(24-20(26)17-5-7-18(22)8-6-17)21(27)23-11-4-12-25-13-9-16(3)10-14-25/h5-8,15-16,19H,4,9-14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeySDEJEFSUAJKALV-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.33
Rot. Bonds8

About 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide

4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 46523639) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
PubChem CID46523639
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
SMILESCC1CCN(CCCNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)CC1
InChIInChI=1S/C21H32ClN3O2/c1-15(2)19(24-20(26)17-5-7-18(22)8-6-17)21(27)23-11-4-12-25-13-9-16(3)10-14-25/h5-8,15-16,19H,4,9-14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeySDEJEFSUAJKALV-UHFFFAOYSA-N
XLogP3.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253
4-chloro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]butan-2-yl]benzamide
CID 78809641
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
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
4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119394221
2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51941916
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119392270

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide (CID 46523639) is 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide is CC1CCN(CCCNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)CC1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is SDEJEFSUAJKALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-15(2)19(24-20(26)17-5-7-18(22)8-6-17)21(27)23-11-4-12-25-13-9-16(3)10-14-25/h5-8,15-16,19H,4,9-14H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide?
4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 393.96 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46523639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).