ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate

C21H31N3O4 — CID 45209996

IUPACethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)Cc3ccccc3OC)C2)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-21(26)23-13-11-22(12-14-23)18-8-6-10-24(16-18)20(25)15-17-7-4-5-9-19(17)27-2/h4-5,7,9,18H,3,6,8,10-16H2,1-2H3
InChIKeyLNFCTOALVFPIKB-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.00
Rot. Bonds5

About ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45209996) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45209996
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)Cc3ccccc3OC)C2)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-21(26)23-13-11-22(12-14-23)18-8-6-10-24(16-18)20(25)15-17-7-4-5-9-19(17)27-2/h4-5,7,9,18H,3,6,8,10-16H2,1-2H3
InChIKeyLNFCTOALVFPIKB-UHFFFAOYSA-N
XLogP2.00
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 95713864
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870
1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95978642
ethyl 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 45246994
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
ethyl 4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45185738
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 45249744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45209996) is ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(C(=O)Cc3ccccc3OC)C2)CC1.
What is the InChIKey of ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is LNFCTOALVFPIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-28-21(26)23-13-11-22(12-14-23)18-8-6-10-24(16-18)20(25)15-17-7-4-5-9-19(17)27-2/h4-5,7,9,18H,3,6,8,10-16H2,1-2H3.
What are the key properties of ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45209996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).