methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate

C22H34N2O4 — CID 42509025

IUPACmethyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate
SMILESCCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)CCC(=O)OC
InChIInChI=1S/C22H34N2O4/c1-4-24(21(25)10-11-22(26)28-3)17-19-8-6-13-23(16-19)14-12-18-7-5-9-20(15-18)27-2/h5,7,9,15,19H,4,6,8,10-14,16-17H2,1-3H3/t19-/m0/s1
InChIKeyQKQCSTHCDPZSBO-IBGZPJMESA-N
MW390.52 g/mol
LogP2.75
Rot. Bonds10

About methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate

methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate (PubChem CID 42509025) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate
PubChem CID42509025
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namemethyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate
SMILESCCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)CCC(=O)OC
InChIInChI=1S/C22H34N2O4/c1-4-24(21(25)10-11-22(26)28-3)17-19-8-6-13-23(16-19)14-12-18-7-5-9-20(15-18)27-2/h5,7,9,15,19H,4,6,8,10-14,16-17H2,1-3H3/t19-/m0/s1
InChIKeyQKQCSTHCDPZSBO-IBGZPJMESA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)-N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 45229441
N-ethyl-2-methoxy-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 45218660
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylsulfanylacetamide
CID 42401697
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 140931186
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]oxane-4-carboxamide
CID 45234537
N-ethyl-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97454121
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
CID 42401892
1-ethyl-3-(2-fluorophenyl)-1-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]urea
CID 45240318
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-oxazole-5-carboxamide
CID 72876962
4-ethenyl-N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 45199416
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylpyrimidine-5-carboxamide
CID 72889277
4-chloro-N-ethyl-2-fluoro-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 42415674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate (CID 42509025) is methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate is CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate?
The InChIKey is QKQCSTHCDPZSBO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N2O4/c1-4-24(21(25)10-11-22(26)28-3)17-19-8-6-13-23(16-19)14-12-18-7-5-9-20(15-18)27-2/h5,7,9,15,19H,4,6,8,10-14,16-17H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate?
methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate has a molecular weight of 390.52 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42509025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).