N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide

C15H22N4O2 — CID 80598391

IUPACN-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)C1(/C(N)=N/O)CC(C)C1
InChIInChI=1S/C15H22N4O2/c1-3-19(10-12-4-6-17-7-5-12)14(20)15(13(16)18-21)8-11(2)9-15/h4-7,11,21H,3,8-10H2,1-2H3,(H2,16,18)
InChIKeyQEHPLOUZGSPEER-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.59
Rot. Bonds5

About N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide

N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 80598391) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
PubChem CID80598391
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC NameN-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)C1(/C(N)=N/O)CC(C)C1
InChIInChI=1S/C15H22N4O2/c1-3-19(10-12-4-6-17-7-5-12)14(20)15(13(16)18-21)8-11(2)9-15/h4-7,11,21H,3,8-10H2,1-2H3,(H2,16,18)
InChIKeyQEHPLOUZGSPEER-UHFFFAOYSA-N
XLogP1.59
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.59
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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Related Compounds

N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80597437
N-(4-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80598056
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592200
N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80597583
N-cyclohexyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80591352
N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80594081
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592201
1-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 113426194
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(4-propylphenyl)cyclobutane-1-carboxamide
CID 80593406
2-(aminomethyl)-N-ethyl-2-methyl-N-(pyridin-4-ylmethyl)butanamide
CID 114290465
N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
CID 80591899
N-benzyl-1-cyano-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80501320

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide (CID 80598391) is N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide is CCN(Cc1ccncc1)C(=O)C1(/C(N)=N/O)CC(C)C1.
What is the InChIKey of N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is QEHPLOUZGSPEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-19(10-12-4-6-17-7-5-12)14(20)15(13(16)18-21)8-11(2)9-15/h4-7,11,21H,3,8-10H2,1-2H3,(H2,16,18).
What are the key properties of N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide?
N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 290.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80598391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).