4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol

C23H34N4O — CID 143198686

IUPAC4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol
SMILESC/C(=N\Cc1ccccc1O)N1CCNCC1.CCC1=CC=CC(NC)=CC1
InChIInChI=1S/C13H19N3O.C10H15N/c1-11(16-8-6-14-7-9-16)15-10-12-4-2-3-5-13(12)17;1-3-9-5-4-6-10(11-2)8-7-9/h2-5,14,17H,6-10H2,1H3;4-6,8,11H,3,7H2,1-2H3/b15-11+;
InChIKeyXESAYYWUCIJAKQ-KRWCAOSLSA-N
MW382.55 g/mol
LogP3.60
Rot. Bonds4

About 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol

4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol (PubChem CID 143198686) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol.

Molecular Properties

Compound Name4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol
PubChem CID143198686
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol
SMILESC/C(=N\Cc1ccccc1O)N1CCNCC1.CCC1=CC=CC(NC)=CC1
InChIInChI=1S/C13H19N3O.C10H15N/c1-11(16-8-6-14-7-9-16)15-10-12-4-2-3-5-13(12)17;1-3-9-5-4-6-10(11-2)8-7-9/h2-5,14,17H,6-10H2,1H3;4-6,8,11H,3,7H2,1-2H3/b15-11+;
InChIKeyXESAYYWUCIJAKQ-KRWCAOSLSA-N
XLogP3.60
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol?
The IUPAC name of 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol (CID 143198686) is 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol.
What is the SMILES notation for 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol?
The canonical SMILES for 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol is C/C(=N\Cc1ccccc1O)N1CCNCC1.CCC1=CC=CC(NC)=CC1.
What is the InChIKey of 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol?
The InChIKey is XESAYYWUCIJAKQ-KRWCAOSLSA-N. The full InChI is InChI=1S/C13H19N3O.C10H15N/c1-11(16-8-6-14-7-9-16)15-10-12-4-2-3-5-13(12)17;1-3-9-5-4-6-10(11-2)8-7-9/h2-5,14,17H,6-10H2,1H3;4-6,8,11H,3,7H2,1-2H3/b15-11+;.
What are the key properties of 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol?
4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol has a molecular weight of 382.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol is sourced from PubChem (CID 143198686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).