5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide

C21H32ClN3O2 — CID 4297943

IUPAC5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)CCCCl)ccc1N1CCC(C)CC1
InChIInChI=1S/C21H32ClN3O2/c1-15(2)14-23-21(27)18-13-17(24-20(26)5-4-10-22)6-7-19(18)25-11-8-16(3)9-12-25/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyISQKXSGBBOTYNQ-UHFFFAOYSA-N
MW393.96 g/mol
LogP4.27
Rot. Bonds8

About 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide

5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide (PubChem CID 4297943) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
PubChem CID4297943
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)CCCCl)ccc1N1CCC(C)CC1
InChIInChI=1S/C21H32ClN3O2/c1-15(2)14-23-21(27)18-13-17(24-20(26)5-4-10-22)6-7-19(18)25-11-8-16(3)9-12-25/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyISQKXSGBBOTYNQ-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-(propanoylamino)benzamide
CID 42751073
5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1063125
5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7214956
5-[(2-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1063129
5-(cyclobutanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1063157
5-[(2,6-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 4267155
5-(butanoylamino)-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 771427
5-[(4-butylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 4207320
2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide
CID 42751524
5-[(2,4-difluorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1064068
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)benzamide
CID 4020156
5-(decanoylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 5202151

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide?
The IUPAC name of 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide (CID 4297943) is 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide?
The canonical SMILES for 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cc(NC(=O)CCCCl)ccc1N1CCC(C)CC1.
What is the InChIKey of 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide?
The InChIKey is ISQKXSGBBOTYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-15(2)14-23-21(27)18-13-17(24-20(26)5-4-10-22)6-7-19(18)25-11-8-16(3)9-12-25/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide?
5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide has a molecular weight of 393.96 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4297943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).