ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate

C23H37N3O5 — CID 45213843

IUPACethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ccc(OC)cc2OCC(O)CN2CCCC2)CC1
InChIInChI=1S/C23H37N3O5/c1-3-30-23(28)26-12-8-19(9-13-26)24-15-18-6-7-21(29-2)14-22(18)31-17-20(27)16-25-10-4-5-11-25/h6-7,14,19-20,24,27H,3-5,8-13,15-17H2,1-2H3
InChIKeyAQNJUAQALMILSY-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.24
Rot. Bonds10

About ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate

ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate (PubChem CID 45213843) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
PubChem CID45213843
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nameethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ccc(OC)cc2OCC(O)CN2CCCC2)CC1
InChIInChI=1S/C23H37N3O5/c1-3-30-23(28)26-12-8-19(9-13-26)24-15-18-6-7-21(29-2)14-22(18)31-17-20(27)16-25-10-4-5-11-25/h6-7,14,19-20,24,27H,3-5,8-13,15-17H2,1-2H3
InChIKeyAQNJUAQALMILSY-UHFFFAOYSA-N
XLogP2.24
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 42455334
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45201245
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 2906531
1-(azocan-1-yl)-3-[2-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45202487
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45200306
2-[2-[(cyclopropylamino)methyl]-5-methoxyphenoxy]-N-propan-2-ylacetamide
CID 61268733
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
N-[[2-(2-ethylbutoxy)-4-methoxyphenyl]methyl]cyclopropanamine
CID 82927332

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate (CID 45213843) is ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2ccc(OC)cc2OCC(O)CN2CCCC2)CC1.
What is the InChIKey of ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The InChIKey is AQNJUAQALMILSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-3-30-23(28)26-12-8-19(9-13-26)24-15-18-6-7-21(29-2)14-22(18)31-17-20(27)16-25-10-4-5-11-25/h6-7,14,19-20,24,27H,3-5,8-13,15-17H2,1-2H3.
What are the key properties of ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate?
ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 45213843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).