4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide

C16H16N2O2 — CID 122548111

IUPAC4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCC=O)cc2)cc1
InChIInChI=1S/C16H16N2O2/c17-16(18)14-4-2-12(3-5-14)13-6-8-15(9-7-13)20-11-1-10-19/h2-10H,1,11H2,(H3,17,18)
InChIKeyQYYKQUHIGWWIBE-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.61
Rot. Bonds6

About 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide

4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide (PubChem CID 122548111) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide
PubChem CID122548111
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCC=O)cc2)cc1
InChIInChI=1S/C16H16N2O2/c17-16(18)14-4-2-12(3-5-14)13-6-8-15(9-7-13)20-11-1-10-19/h2-10H,1,11H2,(H3,17,18)
InChIKeyQYYKQUHIGWWIBE-UHFFFAOYSA-N
XLogP2.61
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-butoxybenzenecarboximidamide
CID 3015454
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-octoxybenzenecarboximidamide
CID 3302492
4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588
4-[2-(2-hydroxyethylsulfanyl)ethoxy]benzenecarboximidamide
CID 61300789

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide?
The IUPAC name of 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide (CID 122548111) is 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(OCCC=O)cc2)cc1.
What is the InChIKey of 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide?
The InChIKey is QYYKQUHIGWWIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-16(18)14-4-2-12(3-5-14)13-6-8-15(9-7-13)20-11-1-10-19/h2-10H,1,11H2,(H3,17,18).
What are the key properties of 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide?
4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide has a molecular weight of 268.32 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide is sourced from PubChem (CID 122548111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).