3-(3-benzoylphenyl)butanimidamide;hydrochloride

C17H19ClN2O — CID 141113823

IUPAC3-(3-benzoylphenyl)butanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CC(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C17H18N2O.ClH/c1-12(10-16(18)19)14-8-5-9-15(11-14)17(20)13-6-3-2-4-7-13;/h2-9,11-12H,10H2,1H3,(H3,18,19);1H
InChIKeyIHTPWDWPPGKSGY-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.77
Rot. Bonds5

About 3-(3-benzoylphenyl)butanimidamide;hydrochloride

3-(3-benzoylphenyl)butanimidamide;hydrochloride (PubChem CID 141113823) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-(3-benzoylphenyl)butanimidamide;hydrochloride.

Molecular Properties

Compound Name3-(3-benzoylphenyl)butanimidamide;hydrochloride
PubChem CID141113823
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name3-(3-benzoylphenyl)butanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CC(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C17H18N2O.ClH/c1-12(10-16(18)19)14-8-5-9-15(11-14)17(20)13-6-3-2-4-7-13;/h2-9,11-12H,10H2,1H3,(H3,18,19);1H
InChIKeyIHTPWDWPPGKSGY-UHFFFAOYSA-N
XLogP3.77
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylbutanimidamide;hydrochloride
CID 69158161
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890
CID 157056025
CID 157056025
4-amino-4-imino-2-phenylbutanoic acid
CID 139654605
4-(3-benzoylphenyl)-1-methoxypent-1-en-1-olate
CID 123740541
3-butan-2-ylbenzenecarboximidamide
CID 129164232
1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
CID 158675776
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzoylphenyl)butanimidamide;hydrochloride?
The IUPAC name of 3-(3-benzoylphenyl)butanimidamide;hydrochloride (CID 141113823) is 3-(3-benzoylphenyl)butanimidamide;hydrochloride.
What is the SMILES notation for 3-(3-benzoylphenyl)butanimidamide;hydrochloride?
The canonical SMILES for 3-(3-benzoylphenyl)butanimidamide;hydrochloride is Cl.[H]/N=C(\N)CC(C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 3-(3-benzoylphenyl)butanimidamide;hydrochloride?
The InChIKey is IHTPWDWPPGKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O.ClH/c1-12(10-16(18)19)14-8-5-9-15(11-14)17(20)13-6-3-2-4-7-13;/h2-9,11-12H,10H2,1H3,(H3,18,19);1H.
What are the key properties of 3-(3-benzoylphenyl)butanimidamide;hydrochloride?
3-(3-benzoylphenyl)butanimidamide;hydrochloride has a molecular weight of 302.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzoylphenyl)butanimidamide;hydrochloride is sourced from PubChem (CID 141113823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).