ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid

C20H28N2O7 — CID 171154477

IUPACethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2ccccc2C)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O3.C2H2O4/c1-3-23-18(22)15-8-6-11-20(13-15)12-10-17(21)19-16-9-5-4-7-14(16)2;3-1(4)2(5)6/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3,(H,19,21);(H,3,4)(H,5,6)
InChIKeyRHPBMKMSNKDCLP-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.75
Rot. Bonds6

About ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid

ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid (PubChem CID 171154477) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
PubChem CID171154477
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Nameethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2ccccc2C)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O3.C2H2O4/c1-3-23-18(22)15-8-6-11-20(13-15)12-10-17(21)19-16-9-5-4-7-14(16)2;3-1(4)2(5)6/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3,(H,19,21);(H,3,4)(H,5,6)
InChIKeyRHPBMKMSNKDCLP-UHFFFAOYSA-N
XLogP1.75
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
N-(2-methylphenyl)-3-pyrrolidin-1-ylpropanamide;hydrochloride
CID 2902883
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902209
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
CID 53351778
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid?
The IUPAC name of ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid (CID 171154477) is ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid?
The canonical SMILES for ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid is CCOC(=O)C1CCCN(CCC(=O)Nc2ccccc2C)C1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid?
The InChIKey is RHPBMKMSNKDCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C2H2O4/c1-3-23-18(22)15-8-6-11-20(13-15)12-10-17(21)19-16-9-5-4-7-14(16)2;3-1(4)2(5)6/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3,(H,19,21);(H,3,4)(H,5,6).
What are the key properties of ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid?
ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid has a molecular weight of 408.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid is sourced from PubChem (CID 171154477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).