1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea

C18H19N3O5 — CID 27519394

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
SMILESCc1ccc(O[C@H](C)C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19N3O5/c1-11-3-6-14(7-4-11)26-12(2)17(22)20-21-18(23)19-13-5-8-15-16(9-13)25-10-24-15/h3-9,12H,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t12-/m1/s1
InChIKeyCOXDCMAGWHFTFF-GFCCVEGCSA-N
MW357.37 g/mol
LogP2.34
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea

1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea (PubChem CID 27519394) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
PubChem CID27519394
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
SMILESCc1ccc(O[C@H](C)C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19N3O5/c1-11-3-6-14(7-4-11)26-12(2)17(22)20-21-18(23)19-13-5-8-15-16(9-13)25-10-24-15/h3-9,12H,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t12-/m1/s1
InChIKeyCOXDCMAGWHFTFF-GFCCVEGCSA-N
XLogP2.34
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519395
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-cyanophenyl)phenoxy]propanamide
CID 7670550
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 7908176
2-(1,3-benzodioxol-5-yloxy)-N-(2-bromo-4-methylphenyl)propanamide
CID 45147847
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide
CID 837344
1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880726
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562055
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-yloxyanilino)acetamide
CID 109009383

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea (CID 27519394) is 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea is Cc1ccc(O[C@H](C)C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea?
The InChIKey is COXDCMAGWHFTFF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11-3-6-14(7-4-11)26-12(2)17(22)20-21-18(23)19-13-5-8-15-16(9-13)25-10-24-15/h3-9,12H,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t12-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea?
1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea has a molecular weight of 357.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea is sourced from PubChem (CID 27519394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).