4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride

C20H31Cl2N3O2 — CID 119542592

IUPAC4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CNC)CC1.Cl
InChIInChI=1S/C20H30ClN3O2.ClH/c1-4-14(2)18(23-19(25)16-5-7-17(21)8-6-16)20(26)24-11-9-15(10-12-24)13-22-3;/h5-8,14-15,18,22H,4,9-13H2,1-3H3,(H,23,25);1H
InChIKeyJJCKWRQZJRFWTC-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.36
Rot. Bonds7

About 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride

4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride (PubChem CID 119542592) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
PubChem CID119542592
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC Name4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CNC)CC1.Cl
InChIInChI=1S/C20H30ClN3O2.ClH/c1-4-14(2)18(23-19(25)16-5-7-17(21)8-6-16)20(26)24-11-9-15(10-12-24)13-22-3;/h5-8,14-15,18,22H,4,9-13H2,1-3H3,(H,23,25);1H
InChIKeyJJCKWRQZJRFWTC-UHFFFAOYSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119559694
N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide
CID 119543875
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119409193
4-chloro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119487477
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 112760065
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119645390
4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 119634860
4-chloro-N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55502633
4-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119414074
4-chloro-N-[3-methyl-1-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 60529436
4-chloro-N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 119647961

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride (CID 119542592) is 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CNC)CC1.Cl.
What is the InChIKey of 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride?
The InChIKey is JJCKWRQZJRFWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2.ClH/c1-4-14(2)18(23-19(25)16-5-7-17(21)8-6-16)20(26)24-11-9-15(10-12-24)13-22-3;/h5-8,14-15,18,22H,4,9-13H2,1-3H3,(H,23,25);1H.
What are the key properties of 4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride?
4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride has a molecular weight of 416.39 g/mol, XLogP of 3.36, 7 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-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119542592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).