N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine

C23H38N2 — CID 138614306

IUPACN-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine
SMILESC=C(C)C1(C2=C(C)C=C(/C=N/CCCCCCC)CC2)CCNCC1
InChIInChI=1S/C23H38N2/c1-5-6-7-8-9-14-25-18-21-10-11-22(20(4)17-21)23(19(2)3)12-15-24-16-13-23/h17-18,24H,2,5-16H2,1,3-4H3/b25-18+
InChIKeyDLKPEPCMWLIKDL-XIEYBQDHSA-N
MW342.57 g/mol
LogP6.01
Rot. Bonds9

About N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine

N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine (PubChem CID 138614306) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine.

Molecular Properties

Compound NameN-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine
PubChem CID138614306
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC NameN-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine
SMILESC=C(C)C1(C2=C(C)C=C(/C=N/CCCCCCC)CC2)CCNCC1
InChIInChI=1S/C23H38N2/c1-5-6-7-8-9-14-25-18-21-10-11-22(20(4)17-21)23(19(2)3)12-15-24-16-13-23/h17-18,24H,2,5-16H2,1,3-4H3/b25-18+
InChIKeyDLKPEPCMWLIKDL-XIEYBQDHSA-N
XLogP6.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine?
The IUPAC name of N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine (CID 138614306) is N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine.
What is the SMILES notation for N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine?
The canonical SMILES for N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine is C=C(C)C1(C2=C(C)C=C(/C=N/CCCCCCC)CC2)CCNCC1.
What is the InChIKey of N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine?
The InChIKey is DLKPEPCMWLIKDL-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H38N2/c1-5-6-7-8-9-14-25-18-21-10-11-22(20(4)17-21)23(19(2)3)12-15-24-16-13-23/h17-18,24H,2,5-16H2,1,3-4H3/b25-18+.
What are the key properties of N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine?
N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine has a molecular weight of 342.57 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-1-[3-methyl-4-(4-prop-1-en-2-ylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]methanimine is sourced from PubChem (CID 138614306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).