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

C19H29N2O5+ — CID 6971035

IUPACethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C19H28N2O5/c1-4-26-19(23)14-6-5-8-21(13-14)9-7-18(22)20-15-10-16(24-2)12-17(11-15)25-3/h10-12,14H,4-9,13H2,1-3H3,(H,20,22)/p+1/t14-/m1/s1
InChIKeyMSKVNYIGOHPCBS-CQSZACIVSA-O
MW365.45 g/mol
LogP0.89
Rot. Bonds8

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

ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (PubChem CID 6971035) has the molecular formula C19H29N2O5+ and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
PubChem CID6971035
Molecular FormulaC19H29N2O5+
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Nameethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C19H28N2O5/c1-4-26-19(23)14-6-5-8-21(13-14)9-7-18(22)20-15-10-16(24-2)12-17(11-15)25-3/h10-12,14H,4-9,13H2,1-3H3,(H,20,22)/p+1/t14-/m1/s1
InChIKeyMSKVNYIGOHPCBS-CQSZACIVSA-O
XLogP0.89
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6952853
ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 3419950
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
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride
CID 90483657
N-(3-methoxyphenyl)-3-(3-methylpiperidin-1-ium-1-yl)propanamide
CID 4742378
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-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
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-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (CID 6971035) is ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2cc(OC)cc(OC)c2)C1.
What is the InChIKey of ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The InChIKey is MSKVNYIGOHPCBS-CQSZACIVSA-O. The full InChI is InChI=1S/C19H28N2O5/c1-4-26-19(23)14-6-5-8-21(13-14)9-7-18(22)20-15-10-16(24-2)12-17(11-15)25-3/h10-12,14H,4-9,13H2,1-3H3,(H,20,22)/p+1/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 6971035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).