N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide

C13H19N3O2 — CID 77015744

IUPACN-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
SMILESCC(C)C(C)C(=O)Nc1ccccc1C(N)=NO
InChIInChI=1S/C13H19N3O2/c1-8(2)9(3)13(17)15-11-7-5-4-6-10(11)12(14)16-18/h4-9,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyFJNMDBOYTIBTGP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.01
Rot. Bonds4

About N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide

N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide (PubChem CID 77015744) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
PubChem CID77015744
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
SMILESCC(C)C(C)C(=O)Nc1ccccc1C(N)=NO
InChIInChI=1S/C13H19N3O2/c1-8(2)9(3)13(17)15-11-7-5-4-6-10(11)12(14)16-18/h4-9,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyFJNMDBOYTIBTGP-UHFFFAOYSA-N
XLogP2.01
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.01
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

N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 139085269
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methylsulfanylacetamide
CID 77021723
N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(2-hydroxyphenyl)acetamide
CID 80723368
1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea
CID 107654444
2-(2-bromopropanoylamino)benzamide
CID 14588064
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015745
2-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-5-methylbenzamide
CID 76945644
5-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methylbenzamide
CID 76932769
2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 106855740
3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107728885
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763446
5-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 55037454

Frequently Asked Questions

What is the IUPAC name of N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide?
The IUPAC name of N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide (CID 77015744) is N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide?
The canonical SMILES for N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide is CC(C)C(C)C(=O)Nc1ccccc1C(N)=NO.
What is the InChIKey of N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide?
The InChIKey is FJNMDBOYTIBTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)9(3)13(17)15-11-7-5-4-6-10(11)12(14)16-18/h4-9,18H,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide?
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide has a molecular weight of 249.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide is sourced from PubChem (CID 77015744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).