[2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate

C21H29N3O2 — CID 46995020

IUPAC[2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(C)cc(C)c(CN(C)Cc2n[nH]c3c2CCC3)c1C
InChIInChI=1S/C21H29N3O2/c1-13-9-14(2)19(12-26-16(4)25)15(3)18(13)10-24(5)11-21-17-7-6-8-20(17)22-23-21/h9H,6-8,10-12H2,1-5H3,(H,22,23)
InChIKeyFRTSPYKIPRJAFU-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.52
Rot. Bonds6

About [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate

[2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate (PubChem CID 46995020) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate
PubChem CID46995020
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(C)cc(C)c(CN(C)Cc2n[nH]c3c2CCC3)c1C
InChIInChI=1S/C21H29N3O2/c1-13-9-14(2)19(12-26-16(4)25)15(3)18(13)10-24(5)11-21-17-7-6-8-20(17)22-23-21/h9H,6-8,10-12H2,1-5H3,(H,22,23)
InChIKeyFRTSPYKIPRJAFU-UHFFFAOYSA-N
XLogP3.52
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate with MolForge

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Related Compounds

1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone
CID 77080279
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]acetamide
CID 91839207
(2S)-2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
CID 97207894
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-(2-methoxypyrimidin-5-yl)-N-methylmethanamine
CID 131917395
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 77086051
1,5-dimethyl-4-[[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl]-2-phenylpyrazol-3-one
CID 77079144
2-[[5-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyrimidin-2-yl]amino]acetic acid
CID 122557550
(1S,3S,4S)-3-amino-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-hydroxy-N-methylcyclopentane-1-carboxamide
CID 154818211
3-(5-acetyl-2-methoxyphenyl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
CID 72842905
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]propan-1-one
CID 50958802
2-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]pyridine-4-carbonitrile
CID 118762991
[2,4,6-trimethyl-3-[[methyl-[1-(1,2-oxazol-3-yl)ethyl]amino]methyl]phenyl]methyl acetate
CID 46986497

Frequently Asked Questions

What is the IUPAC name of [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate?
The IUPAC name of [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate (CID 46995020) is [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate.
What is the SMILES notation for [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate?
The canonical SMILES for [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate is CC(=O)OCc1c(C)cc(C)c(CN(C)Cc2n[nH]c3c2CCC3)c1C.
What is the InChIKey of [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate?
The InChIKey is FRTSPYKIPRJAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13-9-14(2)19(12-26-16(4)25)15(3)18(13)10-24(5)11-21-17-7-6-8-20(17)22-23-21/h9H,6-8,10-12H2,1-5H3,(H,22,23).
What are the key properties of [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate?
[2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate has a molecular weight of 355.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-trimethyl-3-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]phenyl]methyl acetate is sourced from PubChem (CID 46995020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).