N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine

C17H23N3O — CID 6900623

IUPACN-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine
SMILESCCOc1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1
InChIInChI=1S/C17H23N3O/c1-6-21-17-9-7-16(8-10-17)20-13(2)11-15(14(20)3)12-18-19(4)5/h7-12H,6H2,1-5H3/b18-12+
InChIKeyINOGMQIRBVRBPI-LDADJPATSA-N
MW285.39 g/mol
LogP3.39
Rot. Bonds5

About N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine

N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine (PubChem CID 6900623) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine
PubChem CID6900623
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine
SMILESCCOc1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1
InChIInChI=1S/C17H23N3O/c1-6-21-17-9-7-16(8-10-17)20-13(2)11-15(14(20)3)12-18-19(4)5/h7-12H,6H2,1-5H3/b18-12+
InChIKeyINOGMQIRBVRBPI-LDADJPATSA-N
XLogP3.39
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine (CID 6900623) is N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine is CCOc1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1.
What is the InChIKey of N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine?
The InChIKey is INOGMQIRBVRBPI-LDADJPATSA-N. The full InChI is InChI=1S/C17H23N3O/c1-6-21-17-9-7-16(8-10-17)20-13(2)11-15(14(20)3)12-18-19(4)5/h7-12H,6H2,1-5H3/b18-12+.
What are the key properties of N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine?
N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine has a molecular weight of 285.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-methylmethanamine is sourced from PubChem (CID 6900623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).