1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

C22H25FN2O — CID 146204269

IUPAC1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESC=C(CCC1(C(=O)Nc2ccc(F)cc2)CCC1)NCc1ccccc1
InChIInChI=1S/C22H25FN2O/c1-17(24-16-18-6-3-2-4-7-18)12-15-22(13-5-14-22)21(26)25-20-10-8-19(23)9-11-20/h2-4,6-11,24H,1,5,12-16H2,(H,25,26)
InChIKeyXWYWKTIGCGCLQT-UHFFFAOYSA-N
MW352.45 g/mol
LogP5.02
Rot. Bonds8

About 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 146204269) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID146204269
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESC=C(CCC1(C(=O)Nc2ccc(F)cc2)CCC1)NCc1ccccc1
InChIInChI=1S/C22H25FN2O/c1-17(24-16-18-6-3-2-4-7-18)12-15-22(13-5-14-22)21(26)25-20-10-8-19(23)9-11-20/h2-4,6-11,24H,1,5,12-16H2,(H,25,26)
InChIKeyXWYWKTIGCGCLQT-UHFFFAOYSA-N
XLogP5.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
(3S)-3-N-benzyl-1-N-(4-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088079
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088080
1-(4-acetamidophenyl)-N-[(4-fluorophenyl)methyl]cyclobutane-1-carboxamide
CID 53110556
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
N-benzyl-4-[(1-methylcyclohexanecarbonyl)amino]benzamide
CID 171979242
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
N'-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]oxamide
CID 2178334
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
2-[4-(benzylamino)phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42852618
N-benzyl-2-[4-[(4-fluorophenyl)methylamino]phenyl]acetamide
CID 46045383
N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
CID 39083624

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (CID 146204269) is 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is C=C(CCC1(C(=O)Nc2ccc(F)cc2)CCC1)NCc1ccccc1.
What is the InChIKey of 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is XWYWKTIGCGCLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-17(24-16-18-6-3-2-4-7-18)12-15-22(13-5-14-22)21(26)25-20-10-8-19(23)9-11-20/h2-4,6-11,24H,1,5,12-16H2,(H,25,26).
What are the key properties of 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 352.45 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)but-3-enyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 146204269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).