ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate

C19H29N2O3+ — CID 3419950

IUPACethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)C1CCC[NH+](CCC(=O)Nc2cc(C)cc(C)c2)C1
InChIInChI=1S/C19H28N2O3/c1-4-24-19(23)16-6-5-8-21(13-16)9-7-18(22)20-17-11-14(2)10-15(3)12-17/h10-12,16H,4-9,13H2,1-3H3,(H,20,22)/p+1
InChIKeyXVILRDKHULNENT-UHFFFAOYSA-O
MW333.45 g/mol
LogP1.49
Rot. Bonds6

About ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate

ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (PubChem CID 3419950) has the molecular formula C19H29N2O3+ and a molecular weight of 333.45 g/mol. Its IUPAC name is ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
PubChem CID3419950
Molecular FormulaC19H29N2O3+
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Nameethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)C1CCC[NH+](CCC(=O)Nc2cc(C)cc(C)c2)C1
InChIInChI=1S/C19H28N2O3/c1-4-24-19(23)16-6-5-8-21(13-16)9-7-18(22)20-17-11-14(2)10-15(3)12-17/h10-12,16H,4-9,13H2,1-3H3,(H,20,22)/p+1
InChIKeyXVILRDKHULNENT-UHFFFAOYSA-O
XLogP1.49
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6971035
ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6952853
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934883
3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
CID 3419888
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
ethyl (3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8531837
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 8532486
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (CID 3419950) is ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is CCOC(=O)C1CCC[NH+](CCC(=O)Nc2cc(C)cc(C)c2)C1.
What is the InChIKey of ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The InChIKey is XVILRDKHULNENT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O3/c1-4-24-19(23)16-6-5-8-21(13-16)9-7-18(22)20-17-11-14(2)10-15(3)12-17/h10-12,16H,4-9,13H2,1-3H3,(H,20,22)/p+1.
What are the key properties of ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 3419950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).