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

C21H27N3O5 — CID 55743469

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea
SMILESCOCCOc1ccc(NC(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)cn1
InChIInChI=1S/C21H27N3O5/c1-14(2)20(15-4-6-17-18(12-15)28-11-10-27-17)24-21(25)23-16-5-7-19(22-13-16)29-9-8-26-3/h4-7,12-14,20H,8-11H2,1-3H3,(H2,23,24,25)
InChIKeyKUXJNHMRLJPDKU-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.40
Rot. Bonds8

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

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea (PubChem CID 55743469) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea
PubChem CID55743469
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea
SMILESCOCCOc1ccc(NC(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)cn1
InChIInChI=1S/C21H27N3O5/c1-14(2)20(15-4-6-17-18(12-15)28-11-10-27-17)24-21(25)23-16-5-7-19(22-13-16)29-9-8-26-3/h4-7,12-14,20H,8-11H2,1-3H3,(H2,23,24,25)
InChIKeyKUXJNHMRLJPDKU-UHFFFAOYSA-N
XLogP3.40
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740425
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
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
N-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17466734
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide
CID 9258039
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
3,5-diacetamido-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 39966484
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78824819

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea (CID 55743469) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea is COCCOc1ccc(NC(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)cn1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea?
The InChIKey is KUXJNHMRLJPDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14(2)20(15-4-6-17-18(12-15)28-11-10-27-17)24-21(25)23-16-5-7-19(22-13-16)29-9-8-26-3/h4-7,12-14,20H,8-11H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea has a molecular weight of 401.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-methoxyethoxy)-3-pyridinyl]urea is sourced from PubChem (CID 55743469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).