N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide

C13H21IN2O — CID 89368937

IUPACN-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide
SMILESCCC1=C(CC)CCC(NC(=O)CN(C)I)=C1
InChIInChI=1S/C13H21IN2O/c1-4-10-6-7-12(8-11(10)5-2)15-13(17)9-16(3)14/h8H,4-7,9H2,1-3H3,(H,15,17)
InChIKeyNQIRNCGYCZAVSU-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.18
Rot. Bonds5

About N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide

N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide (PubChem CID 89368937) has the molecular formula C13H21IN2O and a molecular weight of 348.23 g/mol. Its IUPAC name is N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide
PubChem CID89368937
Molecular FormulaC13H21IN2O
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC NameN-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide
SMILESCCC1=C(CC)CCC(NC(=O)CN(C)I)=C1
InChIInChI=1S/C13H21IN2O/c1-4-10-6-7-12(8-11(10)5-2)15-13(17)9-16(3)14/h8H,4-7,9H2,1-3H3,(H,15,17)
InChIKeyNQIRNCGYCZAVSU-UHFFFAOYSA-N
XLogP3.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide?
The IUPAC name of N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide (CID 89368937) is N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide.
What is the SMILES notation for N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide?
The canonical SMILES for N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide is CCC1=C(CC)CCC(NC(=O)CN(C)I)=C1.
What is the InChIKey of N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide?
The InChIKey is NQIRNCGYCZAVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O/c1-4-10-6-7-12(8-11(10)5-2)15-13(17)9-16(3)14/h8H,4-7,9H2,1-3H3,(H,15,17).
What are the key properties of N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide?
N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide has a molecular weight of 348.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethylcyclohexa-1,3-dien-1-yl)-2-[iodo(methyl)amino]acetamide is sourced from PubChem (CID 89368937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).