(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine

C22H25N3O2 — CID 31560309

IUPAC(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
SMILESCC(C)[C@@H](NCc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25N3O2/c1-16(2)22(18-8-9-20-21(12-18)27-11-10-26-20)23-13-17-14-24-25(15-17)19-6-4-3-5-7-19/h3-9,12,14-16,22-23H,10-11,13H2,1-2H3/t22-/m1/s1
InChIKeyDSKVDEOGUDSDRW-JOCHJYFZSA-N
MW363.46 g/mol
LogP4.13
Rot. Bonds6

About (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 31560309) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID31560309
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
SMILESCC(C)[C@@H](NCc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25N3O2/c1-16(2)22(18-8-9-20-21(12-18)27-11-10-26-20)23-13-17-14-24-25(15-17)19-6-4-3-5-7-19/h3-9,12,14-16,22-23H,10-11,13H2,1-2H3/t22-/m1/s1
InChIKeyDSKVDEOGUDSDRW-JOCHJYFZSA-N
XLogP4.13
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 41215402
(1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 51924253
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
CID 46957704
1-N,1-N,4-trimethyl-2-N-[(1-phenylpyrazol-4-yl)methyl]pentane-1,2-diamine
CID 119122223
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936128
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16614536
4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine
CID 115640103
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
(2R)-1-(furan-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propan-2-amine
CID 51683296
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
CID 60597759

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine (CID 31560309) is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine is CC(C)[C@@H](NCc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is DSKVDEOGUDSDRW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16(2)22(18-8-9-20-21(12-18)27-11-10-26-20)23-13-17-14-24-25(15-17)19-6-4-3-5-7-19/h3-9,12,14-16,22-23H,10-11,13H2,1-2H3/t22-/m1/s1.
What are the key properties of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine?
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 363.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 31560309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).