N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

C17H26FN3O — CID 138666024

IUPACN-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1CC(F)C1)=C(C)C
InChIInChI=1S/C17H26FN3O/c1-10(2)14(16(22)20-13-8-12(18)9-13)11(3)15(19-5)21-17(4)6-7-17/h12-13,21H,5-9H2,1-4H3,(H,20,22)/b15-11-
InChIKeyFORFAYQULJOYIW-PTNGSMBKSA-N
MW307.41 g/mol
LogP3.01
Rot. Bonds6

About N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138666024) has the molecular formula C17H26FN3O and a molecular weight of 307.41 g/mol. Its IUPAC name is N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138666024
Molecular FormulaC17H26FN3O
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC NameN-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1CC(F)C1)=C(C)C
InChIInChI=1S/C17H26FN3O/c1-10(2)14(16(22)20-13-8-12(18)9-13)11(3)15(19-5)21-17(4)6-7-17/h12-13,21H,5-9H2,1-4H3,(H,20,22)/b15-11-
InChIKeyFORFAYQULJOYIW-PTNGSMBKSA-N
XLogP3.01
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138666024) is N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1CC(F)C1)=C(C)C.
What is the InChIKey of N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is FORFAYQULJOYIW-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H26FN3O/c1-10(2)14(16(22)20-13-8-12(18)9-13)11(3)15(19-5)21-17(4)6-7-17/h12-13,21H,5-9H2,1-4H3,(H,20,22)/b15-11-.
What are the key properties of N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 307.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorocyclobutyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138666024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).