N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide

C14H14BrN3O3 — CID 107790367

IUPACN-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide
SMILESN/C(=N/O)c1ccc(NC(=O)CCc2ccco2)c(Br)c1
InChIInChI=1S/C14H14BrN3O3/c15-11-8-9(14(16)18-20)3-5-12(11)17-13(19)6-4-10-2-1-7-21-10/h1-3,5,7-8,20H,4,6H2,(H2,16,18)(H,17,19)
InChIKeyXELHSGMTEUDUNL-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.71
Rot. Bonds5

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

N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide (PubChem CID 107790367) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide
PubChem CID107790367
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC NameN-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide
SMILESN/C(=N/O)c1ccc(NC(=O)CCc2ccco2)c(Br)c1
InChIInChI=1S/C14H14BrN3O3/c15-11-8-9(14(16)18-20)3-5-12(11)17-13(19)6-4-10-2-1-7-21-10/h1-3,5,7-8,20H,4,6H2,(H2,16,18)(H,17,19)
InChIKeyXELHSGMTEUDUNL-UHFFFAOYSA-N
XLogP2.71
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.71
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

4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 107812592
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
CID 107790380
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide
CID 107790328
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 114001897
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107790543
N-(2-amino-4,6-dibromophenyl)-3-(furan-2-yl)propanamide
CID 43548458
3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid
CID 107264676
N-(5-bromo-2-chlorophenyl)-3-(furan-2-yl)propanamide
CID 62909114
3-(furan-2-yl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpropanamide
CID 76979523
N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide
CID 107789510
tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 107790395
(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid
CID 28779213

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide?
The IUPAC name of N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide (CID 107790367) is N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide?
The canonical SMILES for N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide is N/C(=N/O)c1ccc(NC(=O)CCc2ccco2)c(Br)c1.
What is the InChIKey of N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide?
The InChIKey is XELHSGMTEUDUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-11-8-9(14(16)18-20)3-5-12(11)17-13(19)6-4-10-2-1-7-21-10/h1-3,5,7-8,20H,4,6H2,(H2,16,18)(H,17,19).
What are the key properties of N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide?
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide has a molecular weight of 352.19 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide is sourced from PubChem (CID 107790367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).