ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate

C18H26N2O3 — CID 739964

IUPACethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CCC(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C18H26N2O3/c1-3-23-18(22)15-7-5-10-20(13-15)11-9-17(21)19-16-8-4-6-14(2)12-16/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyNSJXBABFOYQLBM-HNNXBMFYSA-N
MW318.42 g/mol
LogP2.60
Rot. Bonds6

About ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate (PubChem CID 739964) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
PubChem CID739964
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nameethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CCC(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C18H26N2O3/c1-3-23-18(22)15-7-5-10-20(13-15)11-9-17(21)19-16-8-4-6-14(2)12-16/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyNSJXBABFOYQLBM-HNNXBMFYSA-N
XLogP2.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902209
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
CID 53351778
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
N-(3-methylphenyl)-3-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 739962
N-(3-methylphenyl)-3-(3-methylpiperidin-1-yl)propanamide;hydrochloride
CID 24747038
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethane;N-(3-methylphenyl)-3-piperidin-1-ylpropanamide
CID 143383579

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate (CID 739964) is ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2cccc(C)c2)C1.
What is the InChIKey of ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The InChIKey is NSJXBABFOYQLBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-23-18(22)15-7-5-10-20(13-15)11-9-17(21)19-16-8-4-6-14(2)12-16/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate is sourced from PubChem (CID 739964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).