2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide

C13H18FN3O2 — CID 55057495

IUPAC2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(F)c(/C(N)=N/O)c1
InChIInChI=1S/C13H18FN3O2/c1-3-8(4-2)13(18)16-9-5-6-11(14)10(7-9)12(15)17-19/h5-8,19H,3-4H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyJUHQPOLAIDHGQT-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.29
Rot. Bonds5

About 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide

2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide (PubChem CID 55057495) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
PubChem CID55057495
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(F)c(/C(N)=N/O)c1
InChIInChI=1S/C13H18FN3O2/c1-3-8(4-2)13(18)16-9-5-6-11(14)10(7-9)12(15)17-19/h5-8,19H,3-4H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyJUHQPOLAIDHGQT-UHFFFAOYSA-N
XLogP2.29
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-3-propylurea
CID 76939353
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
CID 77099519
3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 79975885
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
4-fluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76939474
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
5-[[(2S)-2-aminopentanoyl]amino]-2-fluorobenzamide
CID 107568539
N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-2-thiophen-2-ylacetamide
CID 76939500
2-chloro-5-(2-ethylbutanoylamino)benzoic acid
CID 60778386
5-(2-aminopropanoylamino)-2-fluorobenzamide
CID 43706569

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide (CID 55057495) is 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccc(F)c(/C(N)=N/O)c1.
What is the InChIKey of 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide?
The InChIKey is JUHQPOLAIDHGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-3-8(4-2)13(18)16-9-5-6-11(14)10(7-9)12(15)17-19/h5-8,19H,3-4H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide?
2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide has a molecular weight of 267.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide is sourced from PubChem (CID 55057495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).