[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium

C19H31ClN4O3+2 — CID 9222292

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)[NH+](C)CC(=O)Nc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C19H29ClN4O3/c1-5-23-8-10-24(11-9-23)19(26)14(2)22(3)13-18(25)21-16-12-15(20)6-7-17(16)27-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,21,25)/p+2/t14-/m1/s1
InChIKeyQLLPPBJHJHGPQY-CQSZACIVSA-P
MW398.94 g/mol
LogP-1.06
Rot. Bonds7

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium (PubChem CID 9222292) has the molecular formula C19H31ClN4O3+2 and a molecular weight of 398.94 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium
PubChem CID9222292
Molecular FormulaC19H31ClN4O3+2
Molecular Weight398.94 g/mol
Exact Mass398.21
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)[NH+](C)CC(=O)Nc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C19H29ClN4O3/c1-5-23-8-10-24(11-9-23)19(26)14(2)22(3)13-18(25)21-16-12-15(20)6-7-17(16)27-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,21,25)/p+2/t14-/m1/s1
InChIKeyQLLPPBJHJHGPQY-CQSZACIVSA-P
XLogP-1.06
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetylpiperazin-1-ium-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2101557
[(2S)-1-anilino-1-oxopropan-2-yl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658265
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113158224
N-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropanamide
CID 108944601
N-(5-chloro-2-methoxyphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705878
4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37192606
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 7830809
N-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 3341998
N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656153

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium (CID 9222292) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium is CC[NH+]1CCN(C(=O)[C@@H](C)[NH+](C)CC(=O)Nc2cc(Cl)ccc2OC)CC1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is QLLPPBJHJHGPQY-CQSZACIVSA-P. The full InChI is InChI=1S/C19H29ClN4O3/c1-5-23-8-10-24(11-9-23)19(26)14(2)22(3)13-18(25)21-16-12-15(20)6-7-17(16)27-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,21,25)/p+2/t14-/m1/s1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 398.94 g/mol, XLogP of -1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9222292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).