N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide

C22H30N4O3 — CID 655613

IUPACN-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1
InChIInChI=1S/C22H30N4O3/c1-5-28-18-9-10-20(29-6-2)19(13-18)25-21(27)17-8-7-11-26(14-17)22-23-15(3)12-16(4)24-22/h9-10,12-13,17H,5-8,11,14H2,1-4H3,(H,25,27)
InChIKeyCYTYSUNFSYMJFF-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.75
Rot. Bonds7

About N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide

N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 655613) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID655613
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1
InChIInChI=1S/C22H30N4O3/c1-5-28-18-9-10-20(29-6-2)19(13-18)25-21(27)17-8-7-11-26(14-17)22-23-15(3)12-16(4)24-22/h9-10,12-13,17H,5-8,11,14H2,1-4H3,(H,25,27)
InChIKeyCYTYSUNFSYMJFF-UHFFFAOYSA-N
XLogP3.75
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide (CID 655613) is N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide is CCOc1ccc(OCC)c(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is CYTYSUNFSYMJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-28-18-9-10-20(29-6-2)19(13-18)25-21(27)17-8-7-11-26(14-17)22-23-15(3)12-16(4)24-22/h9-10,12-13,17H,5-8,11,14H2,1-4H3,(H,25,27).
What are the key properties of N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 655613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).