N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C19H31N3O — CID 87493713

IUPACN'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C=N/OCCC(C)(C)C)cc1C
InChIInChI=1S/C19H31N3O/c1-8-22(7)14-20-18-12-15(2)17(11-16(18)3)13-21-23-10-9-19(4,5)6/h11-14H,8-10H2,1-7H3/b20-14+,21-13+
InChIKeyZKRFIXOQHQJGLI-AQPIEGPOSA-N
MW317.48 g/mol
LogP4.70
Rot. Bonds7

About N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 87493713) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID87493713
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC NameN'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C=N/OCCC(C)(C)C)cc1C
InChIInChI=1S/C19H31N3O/c1-8-22(7)14-20-18-12-15(2)17(11-16(18)3)13-21-23-10-9-19(4,5)6/h11-14H,8-10H2,1-7H3/b20-14+,21-13+
InChIKeyZKRFIXOQHQJGLI-AQPIEGPOSA-N
XLogP4.70
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 87493713) is N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(/C=N/OCCC(C)(C)C)cc1C.
What is the InChIKey of N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is ZKRFIXOQHQJGLI-AQPIEGPOSA-N. The full InChI is InChI=1S/C19H31N3O/c1-8-22(7)14-20-18-12-15(2)17(11-16(18)3)13-21-23-10-9-19(4,5)6/h11-14H,8-10H2,1-7H3/b20-14+,21-13+.
What are the key properties of N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 317.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(E)-3,3-dimethylbutoxyiminomethyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 87493713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).