[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea

C12H17N3O3 — CID 2732243

IUPAC[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea
SMILESCOc1ccc(CC(C)=NNC(N)=O)cc1OC
InChIInChI=1S/C12H17N3O3/c1-8(14-15-12(13)16)6-9-4-5-10(17-2)11(7-9)18-3/h4-5,7H,6H2,1-3H3,(H3,13,15,16)
InChIKeyNBVRXRKMSBTYQT-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.29
Rot. Bonds5

About [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea

[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea (PubChem CID 2732243) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea
PubChem CID2732243
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea
SMILESCOc1ccc(CC(C)=NNC(N)=O)cc1OC
InChIInChI=1S/C12H17N3O3/c1-8(14-15-12(13)16)6-9-4-5-10(17-2)11(7-9)18-3/h4-5,7H,6H2,1-3H3,(H3,13,15,16)
InChIKeyNBVRXRKMSBTYQT-UHFFFAOYSA-N
XLogP1.29
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.29
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

N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-3,5-dimethoxybenzamide
CID 9461207
N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 9316065
N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-4-propan-2-yloxybenzamide
CID 9215818
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
CID 9316814
N-[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 3846512
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
3-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]-N-(2-methylphenyl)butanamide
CID 2876719
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
N'-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]oxamide
CID 9120892
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
CID 9031104
2-(3,4-dimethoxyphenyl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 136715309

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea?
The IUPAC name of [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea (CID 2732243) is [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea is COc1ccc(CC(C)=NNC(N)=O)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea?
The InChIKey is NBVRXRKMSBTYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(14-15-12(13)16)6-9-4-5-10(17-2)11(7-9)18-3/h4-5,7H,6H2,1-3H3,(H3,13,15,16).
What are the key properties of [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea?
[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea has a molecular weight of 251.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea is sourced from PubChem (CID 2732243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).