1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide

C13H18N4O2 — CID 80597062

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
SMILESCN(Cc1ccccn1)C(=O)C1(/C(N)=N/O)CCC1
InChIInChI=1S/C13H18N4O2/c1-17(9-10-5-2-3-8-15-10)12(18)13(6-4-7-13)11(14)16-19/h2-3,5,8,19H,4,6-7,9H2,1H3,(H2,14,16)
InChIKeySPVIPXQNXJWNFT-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.96
Rot. Bonds4

About 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 80597062) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
PubChem CID80597062
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
SMILESCN(Cc1ccccn1)C(=O)C1(/C(N)=N/O)CCC1
InChIInChI=1S/C13H18N4O2/c1-17(9-10-5-2-3-8-15-10)12(18)13(6-4-7-13)11(14)16-19/h2-3,5,8,19H,4,6-7,9H2,1H3,(H2,14,16)
InChIKeySPVIPXQNXJWNFT-UHFFFAOYSA-N
XLogP0.96
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.96
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

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
CID 76920403
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(2-pyridin-2-ylethyl)cyclobutane-1-carboxamide
CID 80590459
N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80594081
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyridin-2-ylethyl)cyclopentane-1-carboxamide
CID 76919337
1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80589192
1-amino-N-methyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 65466995
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 76985325
1-cyano-N-methyl-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 61482749
N'-methyl-N'-(pyridin-2-ylmethyl)oxamide
CID 115192026
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 80593803
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80596819
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide
CID 80596960

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide (CID 80597062) is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide is CN(Cc1ccccn1)C(=O)C1(/C(N)=N/O)CCC1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is SPVIPXQNXJWNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-17(9-10-5-2-3-8-15-10)12(18)13(6-4-7-13)11(14)16-19/h2-3,5,8,19H,4,6-7,9H2,1H3,(H2,14,16).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 0.96, 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-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80597062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).