N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine

C20H22F2N4 — CID 145239082

IUPACN-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine
SMILESC=N/N=C(\CCC(F)F)c1ccc(CN(c2ccccc2)N2CC2)cc1
InChIInChI=1S/C20H22F2N4/c1-23-24-19(11-12-20(21)22)17-9-7-16(8-10-17)15-26(25-13-14-25)18-5-3-2-4-6-18/h2-10,20H,1,11-15H2/b24-19+
InChIKeyBLDVQGHJFPOYQQ-LYBHJNIJSA-N
MW356.42 g/mol
LogP4.37
Rot. Bonds9

About N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine

N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine (PubChem CID 145239082) has the molecular formula C20H22F2N4 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine.

Molecular Properties

Compound NameN-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine
PubChem CID145239082
Molecular FormulaC20H22F2N4
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC NameN-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine
SMILESC=N/N=C(\CCC(F)F)c1ccc(CN(c2ccccc2)N2CC2)cc1
InChIInChI=1S/C20H22F2N4/c1-23-24-19(11-12-20(21)22)17-9-7-16(8-10-17)15-26(25-13-14-25)18-5-3-2-4-6-18/h2-10,20H,1,11-15H2/b24-19+
InChIKeyBLDVQGHJFPOYQQ-LYBHJNIJSA-N
XLogP4.37
TPSA30.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
CID 145238778
2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate
CID 145238959
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894353
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
3-[[4-[(N-methylanilino)methyl]benzoyl]amino]pyrrolidine-1-carboxamide
CID 167931062
4-[(3-fluoro-N-formylanilino)methyl]benzoic acid
CID 20848164
N-phenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 1100955
1-N-ethyl-4-N-methyl-1-N-phenylpiperidine-1,4-diamine
CID 22285651
4-[ethyl(piperidin-1-yl)amino]benzoic acid
CID 91303416
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine?
The IUPAC name of N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine (CID 145239082) is N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine.
What is the SMILES notation for N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine?
The canonical SMILES for N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine is C=N/N=C(\CCC(F)F)c1ccc(CN(c2ccccc2)N2CC2)cc1.
What is the InChIKey of N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine?
The InChIKey is BLDVQGHJFPOYQQ-LYBHJNIJSA-N. The full InChI is InChI=1S/C20H22F2N4/c1-23-24-19(11-12-20(21)22)17-9-7-16(8-10-17)15-26(25-13-14-25)18-5-3-2-4-6-18/h2-10,20H,1,11-15H2/b24-19+.
What are the key properties of N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine?
N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine has a molecular weight of 356.42 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-C-(3,3-difluoropropyl)-N-(methylideneamino)carbonimidoyl]phenyl]methyl]-N-phenylaziridin-1-amine is sourced from PubChem (CID 145239082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).