N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide

C16H16ClN3O — CID 164621882

IUPACN'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide
SMILESN/C(=N\CCC(=O)c1ccccc1N)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O/c17-12-7-5-11(6-8-12)16(19)20-10-9-15(21)13-3-1-2-4-14(13)18/h1-8H,9-10,18H2,(H2,19,20)
InChIKeyQMWFPPBPJWLDQO-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.90
Rot. Bonds5

About N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide

N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide (PubChem CID 164621882) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide
PubChem CID164621882
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC NameN'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide
SMILESN/C(=N\CCC(=O)c1ccccc1N)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O/c17-12-7-5-11(6-8-12)16(19)20-10-9-15(21)13-3-1-2-4-14(13)18/h1-8H,9-10,18H2,(H2,19,20)
InChIKeyQMWFPPBPJWLDQO-UHFFFAOYSA-N
XLogP2.90
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide?
The IUPAC name of N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide (CID 164621882) is N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide.
What is the SMILES notation for N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide?
The canonical SMILES for N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide is N/C(=N\CCC(=O)c1ccccc1N)c1ccc(Cl)cc1.
What is the InChIKey of N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide?
The InChIKey is QMWFPPBPJWLDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-12-7-5-11(6-8-12)16(19)20-10-9-15(21)13-3-1-2-4-14(13)18/h1-8H,9-10,18H2,(H2,19,20).
What are the key properties of N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide?
N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide has a molecular weight of 301.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide is sourced from PubChem (CID 164621882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).