N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

C14H18FN3O3 — CID 76921065

IUPACN-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCc1c(F)cccc1NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C14H18FN3O3/c1-9-10(15)3-2-4-11(9)17-13(19)14(12(16)18-20)5-7-21-8-6-14/h2-4,20H,5-8H2,1H3,(H2,16,18)(H,17,19)
InChIKeyWWXBGRVBKUJLFF-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.62
Rot. Bonds3

About N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (PubChem CID 76921065) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
PubChem CID76921065
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC NameN-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCc1c(F)cccc1NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C14H18FN3O3/c1-9-10(15)3-2-4-11(9)17-13(19)14(12(16)18-20)5-7-21-8-6-14/h2-4,20H,5-8H2,1H3,(H2,16,18)(H,17,19)
InChIKeyWWXBGRVBKUJLFF-UHFFFAOYSA-N
XLogP1.62
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.62
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

N-(3-chloro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590922
1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096644
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76919442
4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide
CID 76920427
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80596832
N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591449
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596684
N-(2-fluoro-5-methylphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919645
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 80591264
N-(2,6-dichlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594224
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 80590517
4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide
CID 76994556

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (CID 76921065) is N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is Cc1c(F)cccc1NC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The InChIKey is WWXBGRVBKUJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-9-10(15)3-2-4-11(9)17-13(19)14(12(16)18-20)5-7-21-8-6-14/h2-4,20H,5-8H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide has a molecular weight of 295.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is sourced from PubChem (CID 76921065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).