3-(benzhydrylideneamino)-4-phenylbutan-2-one

C23H21NO — CID 22967228

IUPAC3-(benzhydrylideneamino)-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO/c1-18(25)22(17-19-11-5-2-6-12-19)24-23(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3
InChIKeyPEDVLSODFMLUQS-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.72
Rot. Bonds6

About 3-(benzhydrylideneamino)-4-phenylbutan-2-one

3-(benzhydrylideneamino)-4-phenylbutan-2-one (PubChem CID 22967228) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-(benzhydrylideneamino)-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-(benzhydrylideneamino)-4-phenylbutan-2-one
PubChem CID22967228
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name3-(benzhydrylideneamino)-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO/c1-18(25)22(17-19-11-5-2-6-12-19)24-23(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3
InChIKeyPEDVLSODFMLUQS-UHFFFAOYSA-N
XLogP4.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
CID 175585178
3-benzylhexane-2,5-dione
CID 58379257
2-(benzhydrylideneamino)butanoate
CID 23167400
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
CID 101401210
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
CID 174162078
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480

Frequently Asked Questions

What is the IUPAC name of 3-(benzhydrylideneamino)-4-phenylbutan-2-one?
The IUPAC name of 3-(benzhydrylideneamino)-4-phenylbutan-2-one (CID 22967228) is 3-(benzhydrylideneamino)-4-phenylbutan-2-one.
What is the SMILES notation for 3-(benzhydrylideneamino)-4-phenylbutan-2-one?
The canonical SMILES for 3-(benzhydrylideneamino)-4-phenylbutan-2-one is CC(=O)C(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzhydrylideneamino)-4-phenylbutan-2-one?
The InChIKey is PEDVLSODFMLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-18(25)22(17-19-11-5-2-6-12-19)24-23(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3.
What are the key properties of 3-(benzhydrylideneamino)-4-phenylbutan-2-one?
3-(benzhydrylideneamino)-4-phenylbutan-2-one has a molecular weight of 327.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzhydrylideneamino)-4-phenylbutan-2-one is sourced from PubChem (CID 22967228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).