ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate

C22H28N2O5 — CID 78821358

IUPACethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CN(Cc1ccco1)Cc1ccccc1O
InChIInChI=1S/C22H28N2O5/c1-2-28-22(27)19-10-5-6-12-24(19)21(26)16-23(15-18-9-7-13-29-18)14-17-8-3-4-11-20(17)25/h3-4,7-9,11,13,19,25H,2,5-6,10,12,14-16H2,1H3
InChIKeyQQEDHKFVXFMJDD-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.93
Rot. Bonds8

About ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate

ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate (PubChem CID 78821358) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate
PubChem CID78821358
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nameethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CN(Cc1ccco1)Cc1ccccc1O
InChIInChI=1S/C22H28N2O5/c1-2-28-22(27)19-10-5-6-12-24(19)21(26)16-23(15-18-9-7-13-29-18)14-17-8-3-4-11-20(17)25/h3-4,7-9,11,13,19,25H,2,5-6,10,12,14-16H2,1H3
InChIKeyQQEDHKFVXFMJDD-UHFFFAOYSA-N
XLogP2.93
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-[bis(furan-2-ylmethyl)amino]acetyl]piperidine-2-carboxylate
CID 55446136
ethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 78987166
ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
CID 78822822
N-(2-cyclopentylpyrazol-3-yl)-2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 86911076
ethyl 1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylate
CID 78915855
2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 78821105
2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]-N-pentylacetamide
CID 78820887
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)acetamide
CID 113161044
ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
CID 110690641
ethyl 1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carboxylate
CID 19826983
ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
CID 95150996
1-[3-(furan-2-yl)propanoyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041818

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate (CID 78821358) is ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)CN(Cc1ccco1)Cc1ccccc1O.
What is the InChIKey of ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate?
The InChIKey is QQEDHKFVXFMJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-2-28-22(27)19-10-5-6-12-24(19)21(26)16-23(15-18-9-7-13-29-18)14-17-8-3-4-11-20(17)25/h3-4,7-9,11,13,19,25H,2,5-6,10,12,14-16H2,1H3.
What are the key properties of ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate?
ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 78821358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).