N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide

C17H21N3O — CID 123163593

IUPACN'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide
SMILESCOc1ccccc1/C(N)=N/C1CC=C(C#N)C(C)CC1
InChIInChI=1S/C17H21N3O/c1-12-7-9-14(10-8-13(12)11-18)20-17(19)15-5-3-4-6-16(15)21-2/h3-6,8,12,14H,7,9-10H2,1-2H3,(H2,19,20)
InChIKeyWPUCLUZBGADBFG-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.04
Rot. Bonds3

About N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide

N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide (PubChem CID 123163593) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide
PubChem CID123163593
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide
SMILESCOc1ccccc1/C(N)=N/C1CC=C(C#N)C(C)CC1
InChIInChI=1S/C17H21N3O/c1-12-7-9-14(10-8-13(12)11-18)20-17(19)15-5-3-4-6-16(15)21-2/h3-6,8,12,14H,7,9-10H2,1-2H3,(H2,19,20)
InChIKeyWPUCLUZBGADBFG-UHFFFAOYSA-N
XLogP3.04
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide (CID 123163593) is N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide is COc1ccccc1/C(N)=N/C1CC=C(C#N)C(C)CC1.
What is the InChIKey of N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide?
The InChIKey is WPUCLUZBGADBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-7-9-14(10-8-13(12)11-18)20-17(19)15-5-3-4-6-16(15)21-2/h3-6,8,12,14H,7,9-10H2,1-2H3,(H2,19,20).
What are the key properties of N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide?
N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide has a molecular weight of 283.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-cyano-5-methylcyclohept-3-en-1-yl)-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 123163593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).