(4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate

C11H12ClN3O3 — CID 67721810

IUPAC(4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)CCC(N)=O)cc1Cl
InChIInChI=1S/C11H12ClN3O3/c12-8-5-6(1-2-7(8)11(14)15)18-10(17)4-3-9(13)16/h1-2,5H,3-4H2,(H2,13,16)(H3,14,15)
InChIKeyVKHCYBPWRXOQAO-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.79
Rot. Bonds5

About (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate

(4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate (PubChem CID 67721810) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate.

Molecular Properties

Compound Name(4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate
PubChem CID67721810
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name(4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)CCC(N)=O)cc1Cl
InChIInChI=1S/C11H12ClN3O3/c12-8-5-6(1-2-7(8)11(14)15)18-10(17)4-3-9(13)16/h1-2,5H,3-4H2,(H2,13,16)(H3,14,15)
InChIKeyVKHCYBPWRXOQAO-UHFFFAOYSA-N
XLogP0.79
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 50.79
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(4-methylpentan-2-yloxy)benzenecarboximidamide
CID 62949045
2-chloro-4-(2-methylbutoxy)benzenecarboximidamide
CID 102724610
2-chloro-4-phenoxybenzenecarboximidamide
CID 62947206
4-[2-(4-bromophenoxy)ethoxy]-2-chlorobenzenecarboximidamide
CID 102724594
4-(4-bromo-3-methylphenoxy)-2-chlorobenzenecarboximidamide
CID 83140790
2-chloro-4-hexoxybenzenecarboximidamide
CID 62948385
2-chloro-4-cycloheptyloxybenzenecarboximidamide
CID 55154723
2-chloro-4-[(3-methylphenyl)methoxy]benzenecarboximidamide
CID 102724554
2-chloro-4-(2-cyclobutylethoxy)benzenecarboximidamide
CID 106202100
4-(4-bromo-3-fluorophenoxy)-2-chlorobenzenecarboximidamide
CID 65203810
2-chloro-4-fluorobenzenecarboximidamide
CID 3626359
2-chloro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarboximidamide
CID 63526218

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate?
The IUPAC name of (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate (CID 67721810) is (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate.
What is the SMILES notation for (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate?
The canonical SMILES for (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate is [H]/N=C(\N)c1ccc(OC(=O)CCC(N)=O)cc1Cl.
What is the InChIKey of (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate?
The InChIKey is VKHCYBPWRXOQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-8-5-6(1-2-7(8)11(14)15)18-10(17)4-3-9(13)16/h1-2,5H,3-4H2,(H2,13,16)(H3,14,15).
What are the key properties of (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate?
(4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate has a molecular weight of 269.69 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-3-chlorophenyl) 4-amino-4-oxobutanoate is sourced from PubChem (CID 67721810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).