4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide

C27H36N4O3 — CID 123194469

IUPAC4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N(C)OC)CC4)cc3)CC2)nc1
InChIInChI=1S/C27H36N4O3/c1-4-20-17-28-27(29-18-20)31-15-13-21(14-16-31)19-34-25-11-9-23(10-12-25)22-5-7-24(8-6-22)26(32)30(2)33-3/h5,9-12,17-18,21,24H,4,6-8,13-16,19H2,1-3H3
InChIKeyWTOWSGCZEQOFEG-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.54
Rot. Bonds8

About 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide

4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 123194469) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID123194469
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N(C)OC)CC4)cc3)CC2)nc1
InChIInChI=1S/C27H36N4O3/c1-4-20-17-28-27(29-18-20)31-15-13-21(14-16-31)19-34-25-11-9-23(10-12-25)22-5-7-24(8-6-22)26(32)30(2)33-3/h5,9-12,17-18,21,24H,4,6-8,13-16,19H2,1-3H3
InChIKeyWTOWSGCZEQOFEG-UHFFFAOYSA-N
XLogP4.54
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
CID 123161475
[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone
CID 144954288
[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone
CID 129104890
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one
CID 126640295
[[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium
CID 144954390
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
CID 129104848
5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
CID 135370437
[3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride
CID 126640234
tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 118493329
(3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 123328287
4-[[4-[4-(piperidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 146418217
3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid
CID 146418194

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide (CID 123194469) is 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide is CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N(C)OC)CC4)cc3)CC2)nc1.
What is the InChIKey of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is WTOWSGCZEQOFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-4-20-17-28-27(29-18-20)31-15-13-21(14-16-31)19-34-25-11-9-23(10-12-25)22-5-7-24(8-6-22)26(32)30(2)33-3/h5,9-12,17-18,21,24H,4,6-8,13-16,19H2,1-3H3.
What are the key properties of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide?
4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 123194469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).