[(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea

C20H23N3O5 — CID 92530283

IUPAC[(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea
SMILESCOc1ccc([C@H](C)c2cc3c(cc2OC/C(C)=N/NC(N)=O)OCO3)cc1
InChIInChI=1S/C20H23N3O5/c1-12(22-23-20(21)24)10-26-17-9-19-18(27-11-28-19)8-16(17)13(2)14-4-6-15(25-3)7-5-14/h4-9,13H,10-11H2,1-3H3,(H3,21,23,24)/b22-12+/t13-/m0/s1
InChIKeyJDFMUFLXSNRXNM-AEOXGOBCSA-N
MW385.42 g/mol
LogP3.00
Rot. Bonds7

About [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea

[(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea (PubChem CID 92530283) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea
PubChem CID92530283
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea
SMILESCOc1ccc([C@H](C)c2cc3c(cc2OC/C(C)=N/NC(N)=O)OCO3)cc1
InChIInChI=1S/C20H23N3O5/c1-12(22-23-20(21)24)10-26-17-9-19-18(27-11-28-19)8-16(17)13(2)14-4-6-15(25-3)7-5-14/h4-9,13H,10-11H2,1-3H3,(H3,21,23,24)/b22-12+/t13-/m0/s1
InChIKeyJDFMUFLXSNRXNM-AEOXGOBCSA-N
XLogP3.00
TPSA104.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 679971
5-[(1R)-1-(4-methoxyphenyl)ethyl]-6-prop-2-enoxy-1,3-benzodioxole
CID 6992694
ethyl 2-[[6-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]acetate
CID 6992695
(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 17384616
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate
CID 7569479
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
CID 66510751
N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide
CID 7393274
[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea
CID 2732243
[(E)-4-(4-methoxyphenyl)hexan-3-ylideneamino]urea
CID 6391011

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea?
The IUPAC name of [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea (CID 92530283) is [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea.
What is the SMILES notation for [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea?
The canonical SMILES for [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea is COc1ccc([C@H](C)c2cc3c(cc2OC/C(C)=N/NC(N)=O)OCO3)cc1.
What is the InChIKey of [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea?
The InChIKey is JDFMUFLXSNRXNM-AEOXGOBCSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-12(22-23-20(21)24)10-26-17-9-19-18(27-11-28-19)8-16(17)13(2)14-4-6-15(25-3)7-5-14/h4-9,13H,10-11H2,1-3H3,(H3,21,23,24)/b22-12+/t13-/m0/s1.
What are the key properties of [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea?
[(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea has a molecular weight of 385.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[[6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxol-5-yl]oxy]propan-2-ylideneamino]urea is sourced from PubChem (CID 92530283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).