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

C14H20ClN3O2 — CID 76925096

IUPACN-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)Cc1ccccc1Cl)C(N)=NO
InChIInChI=1S/C14H20ClN3O2/c1-9(2)12(13(16)17-20)14(19)18(3)8-10-6-4-5-7-11(10)15/h4-7,9,12,20H,8H2,1-3H3,(H2,16,17)
InChIKeyJOIOASNDEXYHFH-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.32
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide (PubChem CID 76925096) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
PubChem CID76925096
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)Cc1ccccc1Cl)C(N)=NO
InChIInChI=1S/C14H20ClN3O2/c1-9(2)12(13(16)17-20)14(19)18(3)8-10-6-4-5-7-11(10)15/h4-7,9,12,20H,8H2,1-3H3,(H2,16,17)
InChIKeyJOIOASNDEXYHFH-UHFFFAOYSA-N
XLogP2.32
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide (CID 76925096) is N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide is CC(C)C(C(=O)N(C)Cc1ccccc1Cl)C(N)=NO.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The InChIKey is JOIOASNDEXYHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9(2)12(13(16)17-20)14(19)18(3)8-10-6-4-5-7-11(10)15/h4-7,9,12,20H,8H2,1-3H3,(H2,16,17).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide has a molecular weight of 297.79 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 76925096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).