1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide

C12H17N3O3 — CID 80597123

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2(/C(N)=N/O)CCC2)o1
InChIInChI=1S/C12H17N3O3/c1-8-3-4-9(18-8)7-14-11(16)12(5-2-6-12)10(13)15-17/h3-4,17H,2,5-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyXYYUKTFODUSDBW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.12
Rot. Bonds4

About 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide (PubChem CID 80597123) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
PubChem CID80597123
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2(/C(N)=N/O)CCC2)o1
InChIInChI=1S/C12H17N3O3/c1-8-3-4-9(18-8)7-14-11(16)12(5-2-6-12)10(13)15-17/h3-4,17H,2,5-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyXYYUKTFODUSDBW-UHFFFAOYSA-N
XLogP1.12
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.12
H-Bond Donors ≤ 53
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-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 106421900
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 76932956
N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80594461
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 106375738
N-[2-(furan-2-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76921509
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 106375673
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591093
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 77061712
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide (CID 80597123) is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide is Cc1ccc(CNC(=O)C2(/C(N)=N/O)CCC2)o1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide?
The InChIKey is XYYUKTFODUSDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-3-4-9(18-8)7-14-11(16)12(5-2-6-12)10(13)15-17/h3-4,17H,2,5-7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide has a molecular weight of 251.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80597123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).