(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium

C18H27ClN3O3+ — CID 8542384

IUPAC(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)N1CCC(NC(=O)C[NH+](C)Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClN3O3/c1-3-25-18(24)22-10-8-15(9-11-22)20-17(23)13-21(2)12-14-6-4-5-7-16(14)19/h4-7,15H,3,8-13H2,1-2H3,(H,20,23)/p+1
InChIKeyNFIOBZVHJVIWJC-UHFFFAOYSA-O
MW368.89 g/mol
LogP1.09
Rot. Bonds6

About (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium

(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 8542384) has the molecular formula C18H27ClN3O3+ and a molecular weight of 368.89 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID8542384
Molecular FormulaC18H27ClN3O3+
Molecular Weight368.89 g/mol
Exact Mass368.17
IUPAC Name(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)N1CCC(NC(=O)C[NH+](C)Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClN3O3/c1-3-25-18(24)22-10-8-15(9-11-22)20-17(23)13-21(2)12-14-6-4-5-7-16(14)19/h4-7,15H,3,8-13H2,1-2H3,(H,20,23)/p+1
InChIKeyNFIOBZVHJVIWJC-UHFFFAOYSA-O
XLogP1.09
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chlorothiophen-2-yl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8787229
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[2-(N-acetyl-2-chloroanilino)acetyl]amino]piperidine-1-carboxylate
CID 113171159
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111801062
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[3-(2-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028834
ethyl 4-[3-(2-ethoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 31844266
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036680
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111036679

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium (CID 8542384) is (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium is CCOC(=O)N1CCC(NC(=O)C[NH+](C)Cc2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is NFIOBZVHJVIWJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26ClN3O3/c1-3-25-18(24)22-10-8-15(9-11-22)20-17(23)13-21(2)12-14-6-4-5-7-16(14)19/h4-7,15H,3,8-13H2,1-2H3,(H,20,23)/p+1.
What are the key properties of (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium?
(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 368.89 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8542384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).