N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

C23H30N6O3 — CID 4599447

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(c3c(C)c(C)nc4ncnn34)CC2)cc1OC
InChIInChI=1S/C23H30N6O3/c1-15-16(2)27-23-25-14-26-29(23)22(15)28-11-8-18(9-12-28)21(30)24-10-7-17-5-6-19(31-3)20(13-17)32-4/h5-6,13-14,18H,7-12H2,1-4H3,(H,24,30)
InChIKeySXJUXXYRAFOPNY-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.33
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (PubChem CID 4599447) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
PubChem CID4599447
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(c3c(C)c(C)nc4ncnn34)CC2)cc1OC
InChIInChI=1S/C23H30N6O3/c1-15-16(2)27-23-25-14-26-29(23)22(15)28-11-8-18(9-12-28)21(30)24-10-7-17-5-6-19(31-3)20(13-17)32-4/h5-6,13-14,18H,7-12H2,1-4H3,(H,24,30)
InChIKeySXJUXXYRAFOPNY-UHFFFAOYSA-N
XLogP2.33
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609517
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(4-methylphenyl)piperidine-1,4-dicarboxamide
CID 3571668
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18190934
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29138973
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 2920925
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
N-[(4-methoxyphenyl)methyl]-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
CID 3227327
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-4-carboxamide
CID 22522803

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (CID 4599447) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(c3c(C)c(C)nc4ncnn34)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The InChIKey is SXJUXXYRAFOPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-15-16(2)27-23-25-14-26-29(23)22(15)28-11-8-18(9-12-28)21(30)24-10-7-17-5-6-19(31-3)20(13-17)32-4/h5-6,13-14,18H,7-12H2,1-4H3,(H,24,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 4599447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).