N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine

C24H35F2N3O — CID 169245237

IUPACN-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine
SMILESC=C1C=CC(C(F)F)=CN1/C=C(\CC)C(C)C.CC/C(=C\C(=N\C)C1CC1)NC=O
InChIInChI=1S/C14H19F2N.C10H16N2O/c1-5-12(10(2)3)8-17-9-13(14(15)16)7-6-11(17)4;1-3-9(12-7-13)6-10(11-2)8-4-5-8/h6-10,14H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3,(H,12,13)/b12-8+;9-6+,11-10-
InChIKeyBQTGCMVNNAVKPN-PBGXGYGOSA-N
MW419.56 g/mol
LogP5.98
Rot. Bonds9

About N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine

N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine (PubChem CID 169245237) has the molecular formula C24H35F2N3O and a molecular weight of 419.56 g/mol. Its IUPAC name is N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine.

Molecular Properties

Compound NameN-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine
PubChem CID169245237
Molecular FormulaC24H35F2N3O
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC NameN-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine
SMILESC=C1C=CC(C(F)F)=CN1/C=C(\CC)C(C)C.CC/C(=C\C(=N\C)C1CC1)NC=O
InChIInChI=1S/C14H19F2N.C10H16N2O/c1-5-12(10(2)3)8-17-9-13(14(15)16)7-6-11(17)4;1-3-9(12-7-13)6-10(11-2)8-4-5-8/h6-10,14H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3,(H,12,13)/b12-8+;9-6+,11-10-
InChIKeyBQTGCMVNNAVKPN-PBGXGYGOSA-N
XLogP5.98
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine?
The IUPAC name of N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine (CID 169245237) is N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine.
What is the SMILES notation for N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine?
The canonical SMILES for N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine is C=C1C=CC(C(F)F)=CN1/C=C(\CC)C(C)C.CC/C(=C\C(=N\C)C1CC1)NC=O.
What is the InChIKey of N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine?
The InChIKey is BQTGCMVNNAVKPN-PBGXGYGOSA-N. The full InChI is InChI=1S/C14H19F2N.C10H16N2O/c1-5-12(10(2)3)8-17-9-13(14(15)16)7-6-11(17)4;1-3-9(12-7-13)6-10(11-2)8-4-5-8/h6-10,14H,4-5H2,1-3H3;6-8H,3-5H2,1-2H3,(H,12,13)/b12-8+;9-6+,11-10-.
What are the key properties of N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine?
N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine has a molecular weight of 419.56 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyclopropyl-1-methyliminopent-2-en-3-yl]formamide;5-(difluoromethyl)-1-[(E)-2-ethyl-3-methylbut-1-enyl]-2-methylidenepyridine is sourced from PubChem (CID 169245237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).