N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

C12H17N3O3 — CID 80596841

IUPACN-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESCC(NC(=O)C1(/C(N)=N/O)CCC1)c1ccco1
InChIInChI=1S/C12H17N3O3/c1-8(9-4-2-7-18-9)14-11(16)12(5-3-6-12)10(13)15-17/h2,4,7-8,17H,3,5-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyDFGNKWXGYGLJHM-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.37
Rot. Bonds4

About N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (PubChem CID 80596841) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
PubChem CID80596841
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESCC(NC(=O)C1(/C(N)=N/O)CCC1)c1ccco1
InChIInChI=1S/C12H17N3O3/c1-8(9-4-2-7-18-9)14-11(16)12(5-3-6-12)10(13)15-17/h2,4,7-8,17H,3,5-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeyDFGNKWXGYGLJHM-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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-amino-N-[(1R)-1-(furan-2-yl)ethyl]cyclopropane-1-carboxamide
CID 81400423
N-[1-(2-chlorophenyl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76921408
1-amino-N-[(1R)-1-(furan-2-yl)ethyl]-3-methylcyclohexane-1-carboxamide
CID 81400568
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide
CID 80597057
N-[4-(furan-2-yl)butan-2-yl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80598644
N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597244
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
2-(1-aminocyclohexyl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 81400282
4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
CID 76919981
1-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)cyclohexane-1-carboxamide
CID 76994554
N-[2-(furan-2-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76921509
1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 77045292

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (CID 80596841) is N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is CC(NC(=O)C1(/C(N)=N/O)CCC1)c1ccco1.
What is the InChIKey of N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The InChIKey is DFGNKWXGYGLJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(9-4-2-7-18-9)14-11(16)12(5-3-6-12)10(13)15-17/h2,4,7-8,17H,3,5-6H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide has a molecular weight of 251.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80596841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).