[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

C23H31ClN4O2+2 — CID 8816554

IUPAC[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-27(16-22(29)25-20-9-7-19(24)8-10-20)17-23(30)26-21-11-13-28(14-12-21)15-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3,(H,25,29)(H,26,30)/p+2
InChIKeyHBNMDKXYWWVNOK-UHFFFAOYSA-P
MW430.98 g/mol
LogP0.16
Rot. Bonds8

About [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8816554) has the molecular formula C23H31ClN4O2+2 and a molecular weight of 430.98 g/mol. Its IUPAC name is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
PubChem CID8816554
Molecular FormulaC23H31ClN4O2+2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-27(16-22(29)25-20-9-7-19(24)8-10-20)17-23(30)26-21-11-13-28(14-12-21)15-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3,(H,25,29)(H,26,30)/p+2
InChIKeyHBNMDKXYWWVNOK-UHFFFAOYSA-P
XLogP0.16
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8817977
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8594586
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804584
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
CID 8590176
(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
CID 8590083
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]azanium
CID 9167007
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]azanium
CID 9053579

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (CID 8816554) is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is HBNMDKXYWWVNOK-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29ClN4O2/c1-27(16-22(29)25-20-9-7-19(24)8-10-20)17-23(30)26-21-11-13-28(14-12-21)15-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3,(H,25,29)(H,26,30)/p+2.
What are the key properties of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 430.98 g/mol, XLogP of 0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8816554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).