ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate

C21H35N3O5 — CID 42455334

IUPACethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2cc(OC)ccc2OC[C@H](O)CN(C)C)CC1
InChIInChI=1S/C21H35N3O5/c1-5-28-21(26)24-10-8-17(9-11-24)22-13-16-12-19(27-4)6-7-20(16)29-15-18(25)14-23(2)3/h6-7,12,17-18,22,25H,5,8-11,13-15H2,1-4H3/t18-/m1/s1
InChIKeyJMFCUISMMAIVRN-GOSISDBHSA-N
MW409.53 g/mol
LogP1.71
Rot. Bonds10

About ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate

ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate (PubChem CID 42455334) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate
PubChem CID42455334
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Nameethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2cc(OC)ccc2OC[C@H](O)CN(C)C)CC1
InChIInChI=1S/C21H35N3O5/c1-5-28-21(26)24-10-8-17(9-11-24)22-13-16-12-19(27-4)6-7-20(16)29-15-18(25)14-23(2)3/h6-7,12,17-18,22,25H,5,8-11,13-15H2,1-4H3/t18-/m1/s1
InChIKeyJMFCUISMMAIVRN-GOSISDBHSA-N
XLogP1.71
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 45213843
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
N-[[2-(2-ethylbutoxy)-5-methoxyphenyl]methyl]cyclopropanamine
CID 82926714
N-[[5-methoxy-2-(2-methylpropoxy)phenyl]methyl]cyclopropanamine
CID 43276456
N-[(2,5-dimethoxyphenyl)methyl]-1-propylpiperidin-4-amine
CID 28718169
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate
CID 7875002
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 2906531
ethyl 4-[[2-(3-methoxyanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003643

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate (CID 42455334) is ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2cc(OC)ccc2OC[C@H](O)CN(C)C)CC1.
What is the InChIKey of ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The InChIKey is JMFCUISMMAIVRN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-5-28-21(26)24-10-8-17(9-11-24)22-13-16-12-19(27-4)6-7-20(16)29-15-18(25)14-23(2)3/h6-7,12,17-18,22,25H,5,8-11,13-15H2,1-4H3/t18-/m1/s1.
What are the key properties of ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate?
ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 42455334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).