N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide

C16H20F3N3O — CID 19688224

IUPACN-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCCC/C=C/Cc1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C16H20F3N3O/c1-3-4-5-6-7-11-8-10(2)12(14(23)22-15(20)21)9-13(11)16(17,18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H4,20,21,22,23)/b6-5+
InChIKeyANZMNNUJYIXTNG-AATRIKPKSA-N
MW327.35 g/mol
LogP3.33
Rot. Bonds5

About N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 19688224) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID19688224
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC NameN-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCCC/C=C/Cc1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C16H20F3N3O/c1-3-4-5-6-7-11-8-10(2)12(14(23)22-15(20)21)9-13(11)16(17,18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H4,20,21,22,23)/b6-5+
InChIKeyANZMNNUJYIXTNG-AATRIKPKSA-N
XLogP3.33
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide (CID 19688224) is N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide is CCC/C=C/Cc1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is ANZMNNUJYIXTNG-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-3-4-5-6-7-11-8-10(2)12(14(23)22-15(20)21)9-13(11)16(17,18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H4,20,21,22,23)/b6-5+.
What are the key properties of N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 327.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[(E)-hex-2-enyl]-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 19688224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).