N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide

C13H15FN2O — CID 176910870

IUPACN-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide
SMILESC=CCCN(N=Cc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C13H15FN2O/c1-3-4-9-16(11(2)17)15-10-12-5-7-13(14)8-6-12/h3,5-8,10H,1,4,9H2,2H3
InChIKeyIMXVVFFBNDNRGZ-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.58
Rot. Bonds5

About N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide

N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide (PubChem CID 176910870) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide
PubChem CID176910870
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC NameN-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide
SMILESC=CCCN(N=Cc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C13H15FN2O/c1-3-4-9-16(11(2)17)15-10-12-5-7-13(14)8-6-12/h3,5-8,10H,1,4,9H2,2H3
InChIKeyIMXVVFFBNDNRGZ-UHFFFAOYSA-N
XLogP2.58
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid
CID 110507159
1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 177447304
N-[4-[(4-fluorophenyl)methylideneamino]phenyl]-N-methylacetamide
CID 932029
tert-butyl-[(4-fluorophenyl)methylideneamino]carbamic acid
CID 68662115
4-fluoro-N-methyl-N-pent-4-enylbenzamide
CID 115640348
(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-pent-4-enylphenyl)methanimine
CID 19368344
3-ethylpentan-3-yl (NE)-N-[(4-fluorophenyl)methylidene]carbamate
CID 135072197
N-(2-bromophenyl)-N-but-3-enylacetamide
CID 15062818
(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 114265161
2-[(4-fluorophenyl)methylideneamino]-N,N-dimethylethanamine
CID 102365312
N-(4-fluorophenyl)-1-(4-pent-4-enylphenyl)methanimine
CID 139780617
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide (CID 176910870) is N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide is C=CCCN(N=Cc1ccc(F)cc1)C(C)=O.
What is the InChIKey of N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide?
The InChIKey is IMXVVFFBNDNRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-3-4-9-16(11(2)17)15-10-12-5-7-13(14)8-6-12/h3,5-8,10H,1,4,9H2,2H3.
What are the key properties of N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide?
N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide has a molecular weight of 234.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 176910870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).