(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine

C23H30N4O2 — CID 27654826

IUPAC(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine
SMILESCc1cc(CN[C@H](C)c2ccc3c(c2)OCCO3)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C23H30N4O2/c1-15(2)27-23(8-9-25-27)26-16(3)12-20(18(26)5)14-24-17(4)19-6-7-21-22(13-19)29-11-10-28-21/h6-9,12-13,15,17,24H,10-11,14H2,1-5H3/t17-/m1/s1
InChIKeyWNJXPSWKZGFXSZ-QGZVFWFLSA-N
MW394.52 g/mol
LogP4.49
Rot. Bonds6

About (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine (PubChem CID 27654826) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine
PubChem CID27654826
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine
SMILESCc1cc(CN[C@H](C)c2ccc3c(c2)OCCO3)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C23H30N4O2/c1-15(2)27-23(8-9-25-27)26-16(3)12-20(18(26)5)14-24-17(4)19-6-7-21-22(13-19)29-11-10-28-21/h6-9,12-13,15,17,24H,10-11,14H2,1-5H3/t17-/m1/s1
InChIKeyWNJXPSWKZGFXSZ-QGZVFWFLSA-N
XLogP4.49
TPSA53.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906
[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]furan-2-yl]methanol
CID 64579003
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 134029101
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 95586350
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936128
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 134029103
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43195767

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine (CID 27654826) is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine is Cc1cc(CN[C@H](C)c2ccc3c(c2)OCCO3)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine?
The InChIKey is WNJXPSWKZGFXSZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15(2)27-23(8-9-25-27)26-16(3)12-20(18(26)5)14-24-17(4)19-6-7-21-22(13-19)29-11-10-28-21/h6-9,12-13,15,17,24H,10-11,14H2,1-5H3/t17-/m1/s1.
What are the key properties of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine?
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine has a molecular weight of 394.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 27654826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).