(3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C19H28ClN4O3+ — CID 8544223

IUPAC(3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C19H27ClN4O3/c1-3-24(11-17(25)22-16-9-15(20)7-6-13(16)2)18(26)12-23-8-4-5-14(10-23)19(21)27/h6-7,9,14H,3-5,8,10-12H2,1-2H3,(H2,21,27)(H,22,25)/p+1/t14-/m0/s1
InChIKeyOYQRJLIXTZGDNS-AWEZNQCLSA-O
MW395.91 g/mol
LogP0.22
Rot. Bonds7

About (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 8544223) has the molecular formula C19H28ClN4O3+ and a molecular weight of 395.91 g/mol. Its IUPAC name is (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID8544223
Molecular FormulaC19H28ClN4O3+
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name(3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C19H27ClN4O3/c1-3-24(11-17(25)22-16-9-15(20)7-6-13(16)2)18(26)12-23-8-4-5-14(10-23)19(21)27/h6-7,9,14H,3-5,8,10-12H2,1-2H3,(H2,21,27)(H,22,25)/p+1/t14-/m0/s1
InChIKeyOYQRJLIXTZGDNS-AWEZNQCLSA-O
XLogP0.22
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide
CID 8539829
ethyl (3R)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8560305
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305597
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8910250
(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305552
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112998029
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 7761058
(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531176
3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide
CID 16574868

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 8544223) is (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH+]1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is OYQRJLIXTZGDNS-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H27ClN4O3/c1-3-24(11-17(25)22-16-9-15(20)7-6-13(16)2)18(26)12-23-8-4-5-14(10-23)19(21)27/h6-7,9,14H,3-5,8,10-12H2,1-2H3,(H2,21,27)(H,22,25)/p+1/t14-/m0/s1.
What are the key properties of (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8544223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).