benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium

C22H20F2N3O2+ — CID 54491717

IUPACbenzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium
SMILESC/[N+](Cc1ccccc1)=C1/C=CC(NC(=O)NC(=O)c2c(F)cccc2F)=CC1
InChIInChI=1S/C22H19F2N3O2/c1-27(14-15-6-3-2-4-7-15)17-12-10-16(11-13-17)25-22(29)26-21(28)20-18(23)8-5-9-19(20)24/h2-12H,13-14H2,1H3,(H-,25,26,28,29)/p+1/b27-17+
InChIKeyFZKMYMGQSHNTEY-WPWMEQJKSA-O
MW396.42 g/mol
LogP3.53
Rot. Bonds4

About benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium

benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium (PubChem CID 54491717) has the molecular formula C22H20F2N3O2+ and a molecular weight of 396.42 g/mol. Its IUPAC name is benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium.

Molecular Properties

Compound Namebenzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium
PubChem CID54491717
Molecular FormulaC22H20F2N3O2+
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Namebenzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium
SMILESC/[N+](Cc1ccccc1)=C1/C=CC(NC(=O)NC(=O)c2c(F)cccc2F)=CC1
InChIInChI=1S/C22H19F2N3O2/c1-27(14-15-6-3-2-4-7-15)17-12-10-16(11-13-17)25-22(29)26-21(28)20-18(23)8-5-9-19(20)24/h2-12H,13-14H2,1H3,(H-,25,26,28,29)/p+1/b27-17+
InChIKeyFZKMYMGQSHNTEY-WPWMEQJKSA-O
XLogP3.53
TPSA61.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium?
The IUPAC name of benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium (CID 54491717) is benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium.
What is the SMILES notation for benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium?
The canonical SMILES for benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium is C/[N+](Cc1ccccc1)=C1/C=CC(NC(=O)NC(=O)c2c(F)cccc2F)=CC1.
What is the InChIKey of benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium?
The InChIKey is FZKMYMGQSHNTEY-WPWMEQJKSA-O. The full InChI is InChI=1S/C22H19F2N3O2/c1-27(14-15-6-3-2-4-7-15)17-12-10-16(11-13-17)25-22(29)26-21(28)20-18(23)8-5-9-19(20)24/h2-12H,13-14H2,1H3,(H-,25,26,28,29)/p+1/b27-17+.
What are the key properties of benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium?
benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium has a molecular weight of 396.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[(2,6-difluorobenzoyl)carbamoylamino]cyclohexa-2,4-dien-1-ylidene]-methylazanium is sourced from PubChem (CID 54491717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).