N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine

C24H31NO — CID 130196547

IUPACN-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine
SMILESC=CC1=CC=CC(C)(CN(CCOC)CC2=CC=C(C=C)C=CC2)C=C1
InChIInChI=1S/C24H31NO/c1-5-21-9-7-10-23(13-12-21)19-25(17-18-26-4)20-24(3)15-8-11-22(6-2)14-16-24/h5-9,11-16H,1-2,10,17-20H2,3-4H3
InChIKeyPDCCGYOBLILAOB-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.18
Rot. Bonds9

About N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine

N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine (PubChem CID 130196547) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine
PubChem CID130196547
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC NameN-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine
SMILESC=CC1=CC=CC(C)(CN(CCOC)CC2=CC=C(C=C)C=CC2)C=C1
InChIInChI=1S/C24H31NO/c1-5-21-9-7-10-23(13-12-21)19-25(17-18-26-4)20-24(3)15-8-11-22(6-2)14-16-24/h5-9,11-16H,1-2,10,17-20H2,3-4H3
InChIKeyPDCCGYOBLILAOB-UHFFFAOYSA-N
XLogP5.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine (CID 130196547) is N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine is C=CC1=CC=CC(C)(CN(CCOC)CC2=CC=C(C=C)C=CC2)C=C1.
What is the InChIKey of N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine?
The InChIKey is PDCCGYOBLILAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-5-21-9-7-10-23(13-12-21)19-25(17-18-26-4)20-24(3)15-8-11-22(6-2)14-16-24/h5-9,11-16H,1-2,10,17-20H2,3-4H3.
What are the key properties of N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine?
N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine has a molecular weight of 349.52 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 130196547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).