N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide

C13H18ClN3O2 — CID 114876308

IUPACN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1cc(Cl)ccc1/C(N)=N/O
InChIInChI=1S/C13H18ClN3O2/c1-3-8(2)6-12(18)16-11-7-9(14)4-5-10(11)13(15)17-19/h4-5,7-8,19H,3,6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyOOTOUXWGQNBIGN-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.81
Rot. Bonds5

About N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide

N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide (PubChem CID 114876308) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
PubChem CID114876308
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC NameN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
SMILESCCC(C)CC(=O)Nc1cc(Cl)ccc1/C(N)=N/O
InChIInChI=1S/C13H18ClN3O2/c1-3-8(2)6-12(18)16-11-7-9(14)4-5-10(11)13(15)17-19/h4-5,7-8,19H,3,6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyOOTOUXWGQNBIGN-UHFFFAOYSA-N
XLogP2.81
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.81
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

ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050359
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide
CID 77050416
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
CID 104521819
4-amino-2-(3-methylpentanoylamino)benzoic acid
CID 114873524
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002935
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161056
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828712
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
CID 77050479
N-(2-amino-4-methylphenyl)-3-methylpentanamide
CID 114873461
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide?
The IUPAC name of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide (CID 114876308) is N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide.
What is the SMILES notation for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide?
The canonical SMILES for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide is CCC(C)CC(=O)Nc1cc(Cl)ccc1/C(N)=N/O.
What is the InChIKey of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide?
The InChIKey is OOTOUXWGQNBIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-3-8(2)6-12(18)16-11-7-9(14)4-5-10(11)13(15)17-19/h4-5,7-8,19H,3,6H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide?
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide has a molecular weight of 283.76 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide is sourced from PubChem (CID 114876308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).