4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide

C22H34ClN3O2 — CID 55657950

IUPAC4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide
SMILESCC1CCN(C(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)C(C)C)CC1
InChIInChI=1S/C22H34ClN3O2/c1-16(2)20(26-13-10-17(3)11-14-26)15-25-21(27)5-4-12-24-22(28)18-6-8-19(23)9-7-18/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyBVVPAVQXWYXBEJ-UHFFFAOYSA-N
MW407.99 g/mol
LogP3.72
Rot. Bonds9

About 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide (PubChem CID 55657950) has the molecular formula C22H34ClN3O2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide
PubChem CID55657950
Molecular FormulaC22H34ClN3O2
Molecular Weight407.99 g/mol
Exact Mass407.23
IUPAC Name4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide
SMILESCC1CCN(C(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)C(C)C)CC1
InChIInChI=1S/C22H34ClN3O2/c1-16(2)20(26-13-10-17(3)11-14-26)15-25-21(27)5-4-12-24-22(28)18-6-8-19(23)9-7-18/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyBVVPAVQXWYXBEJ-UHFFFAOYSA-N
XLogP3.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 53.72
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-(methylamino)-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride
CID 119849813
4-chloro-N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]benzamide
CID 38400279
3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
CID 119237285
N-[4-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 46522585
2-chloro-N-[2-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-2-oxoethyl]benzamide
CID 55658916
4-chloro-N-[4-(cyclopropylmethylamino)-4-oxobutyl]benzamide
CID 46541860
2-(4-aminophenyl)-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide;dihydrochloride
CID 119849811
N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]carbamoyl]phenyl]pyridine-4-carboxamide
CID 56808571
2-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide
CID 119849844
4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111930871
3-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119849842
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-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide (CID 55657950) is 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide is CC1CCN(C(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)C(C)C)CC1.
What is the InChIKey of 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide?
The InChIKey is BVVPAVQXWYXBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O2/c1-16(2)20(26-13-10-17(3)11-14-26)15-25-21(27)5-4-12-24-22(28)18-6-8-19(23)9-7-18/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide has a molecular weight of 407.99 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 55657950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).