1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea

C22H28N4O3 — CID 55740425

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCC(C)C(NC(=O)Nc1ccc(N2CCCC2)nc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H28N4O3/c1-15(2)21(16-5-7-18-19(13-16)29-12-11-28-18)25-22(27)24-17-6-8-20(23-14-17)26-9-3-4-10-26/h5-8,13-15,21H,3-4,9-12H2,1-2H3,(H2,24,25,27)
InChIKeySIALUPSIEMMQTH-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.97
Rot. Bonds5

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea (PubChem CID 55740425) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
PubChem CID55740425
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCC(C)C(NC(=O)Nc1ccc(N2CCCC2)nc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H28N4O3/c1-15(2)21(16-5-7-18-19(13-16)29-12-11-28-18)25-22(27)24-17-6-8-20(23-14-17)26-9-3-4-10-26/h5-8,13-15,21H,3-4,9-12H2,1-2H3,(H2,24,25,27)
InChIKeySIALUPSIEMMQTH-UHFFFAOYSA-N
XLogP3.97
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea
CID 55743469
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
1-(1-hydroxypropan-2-yl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 47221133
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 16603598
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94438730
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 25329289
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 35015530
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
1-propan-2-yl-3-[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]urea
CID 113014511

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea (CID 55740425) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea is CC(C)C(NC(=O)Nc1ccc(N2CCCC2)nc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The InChIKey is SIALUPSIEMMQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15(2)21(16-5-7-18-19(13-16)29-12-11-28-18)25-22(27)24-17-6-8-20(23-14-17)26-9-3-4-10-26/h5-8,13-15,21H,3-4,9-12H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea has a molecular weight of 396.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 55740425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).