1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

C16H19N3O4 — CID 142259759

IUPAC1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(ON)c2)cc1OC
InChIInChI=1S/C16H19N3O4/c1-21-14-7-6-11(8-15(14)22-2)10-18-16(20)19-12-4-3-5-13(9-12)23-17/h3-9H,10,17H2,1-2H3,(H2,18,19,20)
InChIKeyWGGLLJZAHOMXMI-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.28
Rot. Bonds6

About 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 142259759) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID142259759
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(ON)c2)cc1OC
InChIInChI=1S/C16H19N3O4/c1-21-14-7-6-11(8-15(14)22-2)10-18-16(20)19-12-4-3-5-13(9-12)23-17/h3-9H,10,17H2,1-2H3,(H2,18,19,20)
InChIKeyWGGLLJZAHOMXMI-UHFFFAOYSA-N
XLogP2.28
TPSA94.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.28
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

N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 38268450
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
1-(3-methoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 3774763
2-[3-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 118795841
1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896754
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyphenyl)urea
CID 52593579
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
2-[4-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]-N-methylacetamide
CID 38216970
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 60545843

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 142259759) is 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2cccc(ON)c2)cc1OC.
What is the InChIKey of 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is WGGLLJZAHOMXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-21-14-7-6-11(8-15(14)22-2)10-18-16(20)19-12-4-3-5-13(9-12)23-17/h3-9H,10,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 317.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 142259759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).