N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide

C18H17ClFN3O2 — CID 3130015

IUPACN-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide
SMILESCC(CC(=O)NCc1ccc(Cl)cc1)=NNC(=O)c1ccccc1F
InChIInChI=1S/C18H17ClFN3O2/c1-12(22-23-18(25)15-4-2-3-5-16(15)20)10-17(24)21-11-13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3,(H,21,24)(H,23,25)
InChIKeyDUISHBGRWCZFSH-UHFFFAOYSA-N
MW361.80 g/mol
LogP3.29
Rot. Bonds6

About N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide

N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide (PubChem CID 3130015) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide
PubChem CID3130015
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC NameN-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide
SMILESCC(CC(=O)NCc1ccc(Cl)cc1)=NNC(=O)c1ccccc1F
InChIInChI=1S/C18H17ClFN3O2/c1-12(22-23-18(25)15-4-2-3-5-16(15)20)10-17(24)21-11-13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3,(H,21,24)(H,23,25)
InChIKeyDUISHBGRWCZFSH-UHFFFAOYSA-N
XLogP3.29
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
(3Z)-N-[(4-chlorophenyl)methyl]-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6369433
2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105443
5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105445
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]oxamide
CID 98155827
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
2-fluoro-N-(heptan-4-ylideneamino)benzamide
CID 3470873
ethyl 4-[3-[(2-fluorobenzoyl)hydrazinylidene]butanoylamino]benzoate
CID 3498845
2-fluoro-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]benzamide
CID 9165878
N-[(4-chlorophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80718402
(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]butanamide
CID 6229292

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide?
The IUPAC name of N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide (CID 3130015) is N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide is CC(CC(=O)NCc1ccc(Cl)cc1)=NNC(=O)c1ccccc1F.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide?
The InChIKey is DUISHBGRWCZFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-12(22-23-18(25)15-4-2-3-5-16(15)20)10-17(24)21-11-13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3,(H,21,24)(H,23,25).
What are the key properties of N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide?
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide has a molecular weight of 361.80 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide is sourced from PubChem (CID 3130015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).