3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea

C24H28N4O3 — CID 41215402

IUPAC3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H28N4O3/c1-17(2)23(19-9-10-21-22(13-19)31-12-11-30-21)26-24(29)27(3)15-18-14-25-28(16-18)20-7-5-4-6-8-20/h4-10,13-14,16-17,23H,11-12,15H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyHXURCPIYVTYPDR-QHCPKHFHSA-N
MW420.51 g/mol
LogP4.18
Rot. Bonds6

About 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea

3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 41215402) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
PubChem CID41215402
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H28N4O3/c1-17(2)23(19-9-10-21-22(13-19)31-12-11-30-21)26-24(29)27(3)15-18-14-25-28(16-18)20-7-5-4-6-8-20/h4-10,13-14,16-17,23H,11-12,15H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyHXURCPIYVTYPDR-QHCPKHFHSA-N
XLogP4.18
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 31560309
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 41215173
1-methyl-3-[(1R)-2-methyl-1-phenylpropyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 30302557
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 41215221
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 51226355
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 17398201
3-(2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 71935397
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 17449715
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1R)-2-methyl-1-thiophen-2-ylpropyl]urea
CID 95129803
1-methyl-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 46994368
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea (CID 41215402) is 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea is CC(C)[C@H](NC(=O)N(C)Cc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is HXURCPIYVTYPDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(2)23(19-9-10-21-22(13-19)31-12-11-30-21)26-24(29)27(3)15-18-14-25-28(16-18)20-7-5-4-6-8-20/h4-10,13-14,16-17,23H,11-12,15H2,1-3H3,(H,26,29)/t23-/m0/s1.
What are the key properties of 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea?
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 420.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 41215402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).