ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate

C24H32ClN3O4 — CID 22557934

IUPACethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN(Cc2ccnc(-c3cc(OCC)c(Cl)c(OCC)c3)c2)CC1
InChIInChI=1S/C24H32ClN3O4/c1-4-30-21-14-18(15-22(23(21)25)31-5-2)20-13-17(7-10-26-20)16-28-11-8-19(9-12-28)27-24(29)32-6-3/h7,10,13-15,19H,4-6,8-9,11-12,16H2,1-3H3,(H,27,29)
InChIKeyXEKIOEZXXPOAJT-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.91
Rot. Bonds9

About ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate

ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate (PubChem CID 22557934) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate
PubChem CID22557934
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Nameethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN(Cc2ccnc(-c3cc(OCC)c(Cl)c(OCC)c3)c2)CC1
InChIInChI=1S/C24H32ClN3O4/c1-4-30-21-14-18(15-22(23(21)25)31-5-2)20-13-17(7-10-26-20)16-28-11-8-19(9-12-28)27-24(29)32-6-3/h7,10,13-15,19H,4-6,8-9,11-12,16H2,1-3H3,(H,27,29)
InChIKeyXEKIOEZXXPOAJT-UHFFFAOYSA-N
XLogP4.91
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(4-chloro-3,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-methylpiperidin-4-amine
CID 22557933
ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612185
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
(3S)-N-methyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine
CID 12043144
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
3-[[6-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]oxy]propan-1-ol
CID 67401138
4-[(4-methylpiperidin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)pyridine
CID 21338831
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 55558162
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]pyridin-3-amine
CID 24826627
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
3-[[6-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]oxy]propane-1,2-diol
CID 67399652
1-(pyridin-4-ylmethyl)-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 59037195

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate (CID 22557934) is ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate is CCOC(=O)NC1CCN(Cc2ccnc(-c3cc(OCC)c(Cl)c(OCC)c3)c2)CC1.
What is the InChIKey of ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is XEKIOEZXXPOAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-4-30-21-14-18(15-22(23(21)25)31-5-2)20-13-17(7-10-26-20)16-28-11-8-19(9-12-28)27-24(29)32-6-3/h7,10,13-15,19H,4-6,8-9,11-12,16H2,1-3H3,(H,27,29).
What are the key properties of ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate?
ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 461.99 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[2-(4-chloro-3,5-diethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 22557934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).