ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C22H35N3O3+2 — CID 8773087

IUPACethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H33N3O3/c1-2-28-22(27)19-8-12-25(13-9-19)17-21(26)23-20-10-14-24(15-11-20)16-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,23,26)/p+2
InChIKeySREVAJXEAGIZQT-UHFFFAOYSA-P
MW389.54 g/mol
LogP-0.79
Rot. Bonds7

About ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8773087) has the molecular formula C22H35N3O3+2 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8773087
Molecular FormulaC22H35N3O3+2
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nameethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H33N3O3/c1-2-28-22(27)19-8-12-25(13-9-19)17-21(26)23-20-10-14-24(15-11-20)16-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,23,26)/p+2
InChIKeySREVAJXEAGIZQT-UHFFFAOYSA-P
XLogP-0.79
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
ethyl 4-[(2-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119297434
N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-1-ium-4-yl]-2-phenylacetamide
CID 7411522

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8773087) is ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is SREVAJXEAGIZQT-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H33N3O3/c1-2-28-22(27)19-8-12-25(13-9-19)17-21(26)23-20-10-14-24(15-11-20)16-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,23,26)/p+2.
What are the key properties of ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 389.54 g/mol, XLogP of -0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8773087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).