ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride

C19H29ClN2O5 — CID 90483657

IUPACethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2cc(OC)cc(OC)c2)CC1.Cl
InChIInChI=1S/C19H28N2O5.ClH/c1-4-26-19(23)14-5-8-21(9-6-14)10-7-18(22)20-15-11-16(24-2)13-17(12-15)25-3;/h11-14H,4-10H2,1-3H3,(H,20,22);1H
InChIKeyTVEGHRQISSOSTE-UHFFFAOYSA-N
MW400.90 g/mol
LogP2.73
Rot. Bonds8

About ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 90483657) has the molecular formula C19H29ClN2O5 and a molecular weight of 400.90 g/mol. Its IUPAC name is ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride
PubChem CID90483657
Molecular FormulaC19H29ClN2O5
Molecular Weight400.90 g/mol
Exact Mass400.18
IUPAC Nameethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2cc(OC)cc(OC)c2)CC1.Cl
InChIInChI=1S/C19H28N2O5.ClH/c1-4-26-19(23)14-5-8-21(9-6-14)10-7-18(22)20-15-11-16(24-2)13-17(12-15)25-3;/h11-14H,4-10H2,1-3H3,(H,20,22);1H
InChIKeyTVEGHRQISSOSTE-UHFFFAOYSA-N
XLogP2.73
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 739948
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-4-carboxylate
CID 24588628
N-(3-chloro-5-methoxyphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 2916697
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
CID 4269929
ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6971035
ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54837939
N-(3,5-dimethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 1149684
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
N-(3,5-dimethoxyphenyl)-3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propanamide
CID 91830184

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride (CID 90483657) is ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(CCC(=O)Nc2cc(OC)cc(OC)c2)CC1.Cl.
What is the InChIKey of ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is TVEGHRQISSOSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5.ClH/c1-4-26-19(23)14-5-8-21(9-6-14)10-7-18(22)20-15-11-16(24-2)13-17(12-15)25-3;/h11-14H,4-10H2,1-3H3,(H,20,22);1H.
What are the key properties of ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 400.90 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 90483657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).