N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide

C17H20IN3 — CID 126699904

IUPACN-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\C1=CCCC=C1)N(C)C(C)I)c1ccccc1
InChIInChI=1S/C17H20IN3/c1-13(18)21(2)17(15-11-7-4-8-12-15)20-16(19)14-9-5-3-6-10-14/h3,5-7,9-13,19H,4,8H2,1-2H3/b19-16+,20-17+
InChIKeyWCFBLZZHYOBNMJ-VQZJLROISA-N
MW393.27 g/mol
LogP4.40
Rot. Bonds3

About N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide

N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide (PubChem CID 126699904) has the molecular formula C17H20IN3 and a molecular weight of 393.27 g/mol. Its IUPAC name is N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide
PubChem CID126699904
Molecular FormulaC17H20IN3
Molecular Weight393.27 g/mol
Exact Mass393.07
IUPAC NameN-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\C1=CCCC=C1)N(C)C(C)I)c1ccccc1
InChIInChI=1S/C17H20IN3/c1-13(18)21(2)17(15-11-7-4-8-12-15)20-16(19)14-9-5-3-6-10-14/h3,5-7,9-13,19H,4,8H2,1-2H3/b19-16+,20-17+
InChIKeyWCFBLZZHYOBNMJ-VQZJLROISA-N
XLogP4.40
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide?
The IUPAC name of N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide (CID 126699904) is N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide.
What is the SMILES notation for N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide?
The canonical SMILES for N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide is [H]/N=C(/N=C(\C1=CCCC=C1)N(C)C(C)I)c1ccccc1.
What is the InChIKey of N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide?
The InChIKey is WCFBLZZHYOBNMJ-VQZJLROISA-N. The full InChI is InChI=1S/C17H20IN3/c1-13(18)21(2)17(15-11-7-4-8-12-15)20-16(19)14-9-5-3-6-10-14/h3,5-7,9-13,19H,4,8H2,1-2H3/b19-16+,20-17+.
What are the key properties of N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide?
N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide has a molecular weight of 393.27 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,5-dien-1-yl-[1-iodoethyl(methyl)amino]methylidene]benzenecarboximidamide is sourced from PubChem (CID 126699904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).