N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C21H31N3O — CID 87490133

IUPACN'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C(C)=N/OC(C2CC2)C2CC2)cc1C
InChIInChI=1S/C21H31N3O/c1-6-24(5)13-22-20-12-14(2)19(11-15(20)3)16(4)23-25-21(17-7-8-17)18-9-10-18/h11-13,17-18,21H,6-10H2,1-5H3/b22-13+,23-16+
InChIKeyPWCDDQAVEYMWQD-WRXOINPPSA-N
MW341.50 g/mol
LogP4.84
Rot. Bonds8

About N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 87490133) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID87490133
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC NameN'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C(C)=N/OC(C2CC2)C2CC2)cc1C
InChIInChI=1S/C21H31N3O/c1-6-24(5)13-22-20-12-14(2)19(11-15(20)3)16(4)23-25-21(17-7-8-17)18-9-10-18/h11-13,17-18,21H,6-10H2,1-5H3/b22-13+,23-16+
InChIKeyPWCDDQAVEYMWQD-WRXOINPPSA-N
XLogP4.84
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 87491877
N'-[2,5-dimethyl-4-[C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 173092047
N'-[2,5-dimethyl-4-[(E)-propan-2-yloxyiminomethyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 44138245
N'-[2,5-dimethyl-4-[(E)-2-trimethylsilylethoxyiminomethyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214458
N'-[2,5-dimethyl-4-(propan-2-yloxyiminomethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 74931905
N'-[2,5-dimethyl-4-(2-trimethylsilylethoxyiminomethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 76704843
N'-[4-[(E)-cyclopropylmethoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 87490304
N'-[2,5-dimethyl-4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 87490413
N-ethyl-N'-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 87490522
N'-[2,5-dimethyl-4-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 87491454
N'-[4-[(E)-N-cyclopentyloxy-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 87491591
N'-[2,5-dimethyl-4-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 87491645

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 87490133) is N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(/C(C)=N/OC(C2CC2)C2CC2)cc1C.
What is the InChIKey of N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is PWCDDQAVEYMWQD-WRXOINPPSA-N. The full InChI is InChI=1S/C21H31N3O/c1-6-24(5)13-22-20-12-14(2)19(11-15(20)3)16(4)23-25-21(17-7-8-17)18-9-10-18/h11-13,17-18,21H,6-10H2,1-5H3/b22-13+,23-16+.
What are the key properties of N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 341.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(E)-N-(dicyclopropylmethoxy)-C-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 87490133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).