1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide

C14H19N3O3 — CID 80596960

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide
SMILESCOc1ccccc1N(C)C(=O)C1(/C(N)=N/O)CCC1
InChIInChI=1S/C14H19N3O3/c1-17(10-6-3-4-7-11(10)20-2)13(18)14(8-5-9-14)12(15)16-19/h3-4,6-7,19H,5,8-9H2,1-2H3,(H2,15,16)
InChIKeyUHCFWTSVAQOEFV-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.57
Rot. Bonds4

About 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide (PubChem CID 80596960) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide
PubChem CID80596960
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide
SMILESCOc1ccccc1N(C)C(=O)C1(/C(N)=N/O)CCC1
InChIInChI=1S/C14H19N3O3/c1-17(10-6-3-4-7-11(10)20-2)13(18)14(8-5-9-14)12(15)16-19/h3-4,6-7,19H,5,8-9H2,1-2H3,(H2,15,16)
InChIKeyUHCFWTSVAQOEFV-UHFFFAOYSA-N
XLogP1.57
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide (CID 80596960) is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide is COc1ccccc1N(C)C(=O)C1(/C(N)=N/O)CCC1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide?
The InChIKey is UHCFWTSVAQOEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-17(10-6-3-4-7-11(10)20-2)13(18)14(8-5-9-14)12(15)16-19/h3-4,6-7,19H,5,8-9H2,1-2H3,(H2,15,16).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80596960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).