N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide

C14H18FN3O3 — CID 82017155

IUPACN-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide
SMILESN/C(=N/O)c1cc(F)ccc1NC(=O)CCC1CCCO1
InChIInChI=1S/C14H18FN3O3/c15-9-3-5-12(11(8-9)14(16)18-20)17-13(19)6-4-10-2-1-7-21-10/h3,5,8,10,20H,1-2,4,6-7H2,(H2,16,18)(H,17,19)
InChIKeyCOVXXMSSHBIADY-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.82
Rot. Bonds5

About N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide

N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide (PubChem CID 82017155) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide
PubChem CID82017155
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC NameN-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide
SMILESN/C(=N/O)c1cc(F)ccc1NC(=O)CCC1CCCO1
InChIInChI=1S/C14H18FN3O3/c15-9-3-5-12(11(8-9)14(16)18-20)17-13(19)6-4-10-2-1-7-21-10/h3,5,8,10,20H,1-2,4,6-7H2,(H2,16,18)(H,17,19)
InChIKeyCOVXXMSSHBIADY-UHFFFAOYSA-N
XLogP1.82
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.82
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-(2-bromo-5-fluorophenyl)-3-(oxan-2-yl)propanamide
CID 113255462
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 82685115
5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 63111350
3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 65157363
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 77057810
N-(5-amino-2-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 65157307
N-(2-fluoro-5-methoxyphenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 97053400
N-(2,5-dibromophenyl)-3-(oxolan-2-yl)propanamide
CID 55611657
N-(4-amino-2-methoxyphenyl)-3-(oxolan-2-yl)propanamide
CID 65152231
N-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(oxolan-2-yl)propanamide
CID 71993437
methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate
CID 95383404
N-(2-chlorophenyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39087895

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide?
The IUPAC name of N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide (CID 82017155) is N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide?
The canonical SMILES for N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide is N/C(=N/O)c1cc(F)ccc1NC(=O)CCC1CCCO1.
What is the InChIKey of N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide?
The InChIKey is COVXXMSSHBIADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c15-9-3-5-12(11(8-9)14(16)18-20)17-13(19)6-4-10-2-1-7-21-10/h3,5,8,10,20H,1-2,4,6-7H2,(H2,16,18)(H,17,19).
What are the key properties of N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide?
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide has a molecular weight of 295.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 82017155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).