[(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea

C13H19N3O3 — CID 92530048

IUPAC[(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea
SMILESCC[C@H](/C=N/NC(N)=O)c1cccc(OC)c1OC
InChIInChI=1S/C13H19N3O3/c1-4-9(8-15-16-13(14)17)10-6-5-7-11(18-2)12(10)19-3/h5-9H,4H2,1-3H3,(H3,14,16,17)/b15-8+/t9-/m1/s1
InChIKeyYAORUCCSJYYVPN-KOLYXTFFSA-N
MW265.31 g/mol
LogP1.85
Rot. Bonds6

About [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea

[(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea (PubChem CID 92530048) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea
PubChem CID92530048
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea
SMILESCC[C@H](/C=N/NC(N)=O)c1cccc(OC)c1OC
InChIInChI=1S/C13H19N3O3/c1-4-9(8-15-16-13(14)17)10-6-5-7-11(18-2)12(10)19-3/h5-9H,4H2,1-3H3,(H3,14,16,17)/b15-8+/t9-/m1/s1
InChIKeyYAORUCCSJYYVPN-KOLYXTFFSA-N
XLogP1.85
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2,3-dimethoxyphenyl)butanal
CID 24973232
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
ethyl 2-(2,3-dimethoxyphenyl)-2-(ethylamino)acetate
CID 54918350
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62397786
2-(2,3-dimethoxyphenyl)octanamide
CID 139684199
1-(1-fluoropropyl)-2,3-dimethoxybenzene
CID 91020266
(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171218798
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
N-[(Z)-2-ethylbutylideneamino]-3,4,5-trimethoxybenzamide
CID 9231940

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea?
The IUPAC name of [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea (CID 92530048) is [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea.
What is the SMILES notation for [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea?
The canonical SMILES for [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea is CC[C@H](/C=N/NC(N)=O)c1cccc(OC)c1OC.
What is the InChIKey of [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea?
The InChIKey is YAORUCCSJYYVPN-KOLYXTFFSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-9(8-15-16-13(14)17)10-6-5-7-11(18-2)12(10)19-3/h5-9H,4H2,1-3H3,(H3,14,16,17)/b15-8+/t9-/m1/s1.
What are the key properties of [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea?
[(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea has a molecular weight of 265.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea is sourced from PubChem (CID 92530048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).