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

C29H40N4O3 — CID 123161475

IUPACN-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N(CC)CCO)CC4)cc3)CC2)nc1
InChIInChI=1S/C29H40N4O3/c1-3-22-19-30-29(31-20-22)33-15-13-23(14-16-33)21-36-27-11-9-25(10-12-27)24-5-7-26(8-6-24)28(35)32(4-2)17-18-34/h5,9-12,19-20,23,26,34H,3-4,6-8,13-18,21H2,1-2H3
InChIKeyNBRKSZGYILATNN-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.36
Rot. Bonds10

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

N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 123161475) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
PubChem CID123161475
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC NameN-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N(CC)CCO)CC4)cc3)CC2)nc1
InChIInChI=1S/C29H40N4O3/c1-3-22-19-30-29(31-20-22)33-15-13-23(14-16-33)21-36-27-11-9-25(10-12-27)24-5-7-26(8-6-24)28(35)32(4-2)17-18-34/h5,9-12,19-20,23,26,34H,3-4,6-8,13-18,21H2,1-2H3
InChIKeyNBRKSZGYILATNN-UHFFFAOYSA-N
XLogP4.36
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide (CID 123161475) is N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide is CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N(CC)CCO)CC4)cc3)CC2)nc1.
What is the InChIKey of N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is NBRKSZGYILATNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-3-22-19-30-29(31-20-22)33-15-13-23(14-16-33)21-36-27-11-9-25(10-12-27)24-5-7-26(8-6-24)28(35)32(4-2)17-18-34/h5,9-12,19-20,23,26,34H,3-4,6-8,13-18,21H2,1-2H3.
What are the key properties of N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 492.66 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 123161475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).