N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide

C20H31ClN3O2+ — CID 8539829

IUPACN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH+]1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C20H30ClN3O2/c1-5-24(20(26)13-23-10-14(2)8-15(3)11-23)12-19(25)22-18-9-17(21)7-6-16(18)4/h6-7,9,14-15H,5,8,10-13H2,1-4H3,(H,22,25)/p+1/t14-,15+
InChIKeyHDNUQUCUKJUJLH-GASCZTMLSA-O
MW380.94 g/mol
LogP2.00
Rot. Bonds6

About N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide

N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide (PubChem CID 8539829) has the molecular formula C20H31ClN3O2+ and a molecular weight of 380.94 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide
PubChem CID8539829
Molecular FormulaC20H31ClN3O2+
Molecular Weight380.94 g/mol
Exact Mass380.21
IUPAC NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH+]1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C20H30ClN3O2/c1-5-24(20(26)13-23-10-14(2)8-15(3)11-23)12-19(25)22-18-9-17(21)7-6-16(18)4/h6-7,9,14-15H,5,8,10-13H2,1-4H3,(H,22,25)/p+1/t14-,15+
InChIKeyHDNUQUCUKJUJLH-GASCZTMLSA-O
XLogP2.00
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8544223
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8910250
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 7761058
3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide
CID 16574868
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636423
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050657
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 8810265
2-[azetidin-3-yl(methyl)amino]-N-(5-chloro-2-methylphenyl)acetamide
CID 66186447
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]acetamide
CID 8804445
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-ethylacetamide
CID 8599257
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetamide
CID 8908053
2-[[2-(2-acetamidophenoxy)acetyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 9017928

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide?
The IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide (CID 8539829) is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide.
What is the SMILES notation for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide?
The canonical SMILES for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH+]1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide?
The InChIKey is HDNUQUCUKJUJLH-GASCZTMLSA-O. The full InChI is InChI=1S/C20H30ClN3O2/c1-5-24(20(26)13-23-10-14(2)8-15(3)11-23)12-19(25)22-18-9-17(21)7-6-16(18)4/h6-7,9,14-15H,5,8,10-13H2,1-4H3,(H,22,25)/p+1/t14-,15+.
What are the key properties of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide?
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide has a molecular weight of 380.94 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide is sourced from PubChem (CID 8539829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).