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

C17H25F2N3O — CID 138666190

IUPACN-[(2,2-difluorocyclopropyl)methyl]-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)NCC1CC1(F)F)=C(C)C
InChIInChI=1S/C17H25F2N3O/c1-10(2)13(15(23)21-9-12-8-17(12,18)19)11(3)14(20-5)22-16(4)6-7-16/h12,22H,5-9H2,1-4H3,(H,21,23)/b14-11-
InChIKeyLQPIEYBWSXUBJR-KAMYIIQDSA-N
MW325.40 g/mol
LogP3.17
Rot. Bonds7

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

N-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138666190) has the molecular formula C17H25F2N3O and a molecular weight of 325.40 g/mol. Its IUPAC name is N-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138666190
Molecular FormulaC17H25F2N3O
Molecular Weight325.40 g/mol
Exact Mass325.20
IUPAC NameN-[(2,2-difluorocyclopropyl)methyl]-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)NCC1CC1(F)F)=C(C)C
InChIInChI=1S/C17H25F2N3O/c1-10(2)13(15(23)21-9-12-8-17(12,18)19)11(3)14(20-5)22-16(4)6-7-16/h12,22H,5-9H2,1-4H3,(H,21,23)/b14-11-
InChIKeyLQPIEYBWSXUBJR-KAMYIIQDSA-N
XLogP3.17
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.17
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-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of N-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138666190) is N-[(2,2-difluorocyclopropyl)methyl]-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-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for N-[(2,2-difluorocyclopropyl)methyl]-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)NCC1CC1(F)F)=C(C)C.
What is the InChIKey of N-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is LQPIEYBWSXUBJR-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H25F2N3O/c1-10(2)13(15(23)21-9-12-8-17(12,18)19)11(3)14(20-5)22-16(4)6-7-16/h12,22H,5-9H2,1-4H3,(H,21,23)/b14-11-.
What are the key properties of N-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
N-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 325.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138666190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).