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

C19H23N3O3 — CID 125173171

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea
SMILESCc1ccnc(C[C@H](C)N(C)C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H23N3O3/c1-13-6-7-20-16(10-13)11-14(2)22(3)19(23)21-15-4-5-17-18(12-15)25-9-8-24-17/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyAAANNHABTWVHTA-AWEZNQCLSA-N
MW341.41 g/mol
LogP3.26
Rot. Bonds4

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea (PubChem CID 125173171) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea
PubChem CID125173171
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea
SMILESCc1ccnc(C[C@H](C)N(C)C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H23N3O3/c1-13-6-7-20-16(10-13)11-14(2)22(3)19(23)21-15-4-5-17-18(12-15)25-9-8-24-17/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyAAANNHABTWVHTA-AWEZNQCLSA-N
XLogP3.26
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 125164327
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109310790
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316268
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
CID 71850565
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-2-ylamino)acetamide
CID 61463651
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091385
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)acetamide
CID 43389718
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
CID 126810721
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpyrimidin-2-yl)oxyacetamide
CID 121086747

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea (CID 125173171) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea is Cc1ccnc(C[C@H](C)N(C)C(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea?
The InChIKey is AAANNHABTWVHTA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-6-7-20-16(10-13)11-14(2)22(3)19(23)21-15-4-5-17-18(12-15)25-9-8-24-17/h4-7,10,12,14H,8-9,11H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea has a molecular weight of 341.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea is sourced from PubChem (CID 125173171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).