1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea

C13H18N4O4 — CID 104849955

IUPAC1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea
SMILESCOc1cc(/C(N)=N/O)ccc1NC(=O)NC1CCOC1
InChIInChI=1S/C13H18N4O4/c1-20-11-6-8(12(14)17-19)2-3-10(11)16-13(18)15-9-4-5-21-7-9/h2-3,6,9,19H,4-5,7H2,1H3,(H2,14,17)(H2,15,16,18)
InChIKeyKIDAECNIUGBWHU-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.70
Rot. Bonds4

About 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea

1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea (PubChem CID 104849955) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea
PubChem CID104849955
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea
SMILESCOc1cc(/C(N)=N/O)ccc1NC(=O)NC1CCOC1
InChIInChI=1S/C13H18N4O4/c1-20-11-6-8(12(14)17-19)2-3-10(11)16-13(18)15-9-4-5-21-7-9/h2-3,6,9,19H,4-5,7H2,1H3,(H2,14,17)(H2,15,16,18)
InChIKeyKIDAECNIUGBWHU-UHFFFAOYSA-N
XLogP0.70
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-4-nitrophenyl)-3-(oxolan-3-yl)urea
CID 116655695
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylpropanamide
CID 113460435
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyloxolane-3-carboxamide
CID 114827095
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methoxyacetamide
CID 104849887
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide
CID 104849937
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylcyclopentane-1-carboxamide
CID 107182858
4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide
CID 76995462
2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide
CID 106855807
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 104849872
5-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-2-carboxamide
CID 106689373
1-cyclohexyl-3-(4-fluoro-2-methoxyphenyl)urea
CID 47202448
3-fluoro-4-methoxy-N-(oxolan-3-yl)benzamide
CID 86780875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea?
The IUPAC name of 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea (CID 104849955) is 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea is COc1cc(/C(N)=N/O)ccc1NC(=O)NC1CCOC1.
What is the InChIKey of 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea?
The InChIKey is KIDAECNIUGBWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-20-11-6-8(12(14)17-19)2-3-10(11)16-13(18)15-9-4-5-21-7-9/h2-3,6,9,19H,4-5,7H2,1H3,(H2,14,17)(H2,15,16,18).
What are the key properties of 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea?
1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea has a molecular weight of 294.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea is sourced from PubChem (CID 104849955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).