N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide

C12H16ClN3O2 — CID 113270737

IUPACN-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccccc1Cl)/C(N)=N/O
InChIInChI=1S/C12H16ClN3O2/c1-3-12(2,10(14)16-18)11(17)15-9-7-5-4-6-8(9)13/h4-7,18H,3H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMBGSSBKRBNVWSZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.44
Rot. Bonds4

About N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide

N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide (PubChem CID 113270737) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
PubChem CID113270737
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC NameN-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccccc1Cl)/C(N)=N/O
InChIInChI=1S/C12H16ClN3O2/c1-3-12(2,10(14)16-18)11(17)15-9-7-5-4-6-8(9)13/h4-7,18H,3H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyMBGSSBKRBNVWSZ-UHFFFAOYSA-N
XLogP2.44
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.44
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

3-amino-N-(2,3-dichlorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919749
N-(2,5-dibromophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114292758
N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114292587
3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanoyl]amino]benzamide
CID 107811794
2-ethyl-N-(2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920358
N-(2-chlorophenyl)-2-methyl-2-(methylamino)propanamide
CID 62835426
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 114292506
3-amino-N-(2,6-dichlorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 77069753
N-(2-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287271
N-tert-butyl-N'-(2-chlorophenyl)-2,2-dimethylpropanediamide
CID 108965988
2,2-dichloro-N-(2-chlorophenyl)-4,4-dimethyl-3-oxopentanamide
CID 3277317
(3Z)-3-amino-N-(2-chloro-3-methylphenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 114251779

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide (CID 113270737) is N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide is CCC(C)(C(=O)Nc1ccccc1Cl)/C(N)=N/O.
What is the InChIKey of N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide?
The InChIKey is MBGSSBKRBNVWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-3-12(2,10(14)16-18)11(17)15-9-7-5-4-6-8(9)13/h4-7,18H,3H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide?
N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide has a molecular weight of 269.73 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide is sourced from PubChem (CID 113270737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).