[2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate

C20H25N3O3 — CID 91380660

IUPAC[2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate
SMILESCCc1cc(C(=O)Oc2c(C)cc(C(N)=NO)cc2CC)cnc1CC
InChIInChI=1S/C20H25N3O3/c1-5-13-9-16(11-22-17(13)7-3)20(24)26-18-12(4)8-15(19(21)23-25)10-14(18)6-2/h8-11,25H,5-7H2,1-4H3,(H2,21,23)
InChIKeyGSVQHUJJTLTKSX-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.39
Rot. Bonds6

About [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate

[2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate (PubChem CID 91380660) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate
PubChem CID91380660
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate
SMILESCCc1cc(C(=O)Oc2c(C)cc(C(N)=NO)cc2CC)cnc1CC
InChIInChI=1S/C20H25N3O3/c1-5-13-9-16(11-22-17(13)7-3)20(24)26-18-12(4)8-15(19(21)23-25)10-14(18)6-2/h8-11,25H,5-7H2,1-4H3,(H2,21,23)
InChIKeyGSVQHUJJTLTKSX-UHFFFAOYSA-N
XLogP3.39
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N'-hydroxy-5-methyl-4-prop-2-enoxybenzenecarboximidamide
CID 72529763
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-N'-hydroxy-5-methylbenzenecarboximidamide
CID 87420633
N'-hydroxy-4-methoxy-3,5-dimethylbenzenecarboximidamide
CID 65470982
N'-hydroxy-5-methyl-6-(2-methylpropyl)pyridine-3-carboximidamide
CID 59392485
ethyl 3-[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-6-methylphenyl]prop-2-enoate
CID 141267766
4-(2-fluoroethoxy)-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 80695553
2-[2-chloro-4-(N'-hydroxycarbamimidoyl)-6-methylphenoxy]acetic acid
CID 173435683
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
N'-hydroxy-3,5-dimethyl-4-(2-methylpentoxy)benzenecarboximidamide
CID 77068937
4-(cyclobutylmethoxy)-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 77068953
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
ethyl 5-ethenyl-6-ethylpyridine-3-carboxylate
CID 169260890

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate?
The IUPAC name of [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate (CID 91380660) is [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate.
What is the SMILES notation for [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate?
The canonical SMILES for [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate is CCc1cc(C(=O)Oc2c(C)cc(C(N)=NO)cc2CC)cnc1CC.
What is the InChIKey of [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate?
The InChIKey is GSVQHUJJTLTKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-5-13-9-16(11-22-17(13)7-3)20(24)26-18-12(4)8-15(19(21)23-25)10-14(18)6-2/h8-11,25H,5-7H2,1-4H3,(H2,21,23).
What are the key properties of [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate?
[2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(N'-hydroxycarbamimidoyl)-6-methylphenyl] 5,6-diethylpyridine-3-carboxylate is sourced from PubChem (CID 91380660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).