3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane

C32H54N2O2 — CID 153349241

IUPAC3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane
SMILESCC.CC.CC/C=C\C=C/CCOCC1=CC(CN)=C(OC2C=CC=CC=C2)C(NCCCC)CC1
InChIInChI=1S/C28H42N2O2.2C2H6/c1-3-5-7-8-11-14-20-31-23-24-17-18-27(30-19-6-4-2)28(25(21-24)22-29)32-26-15-12-9-10-13-16-26;2*1-2/h5,7-13,15-16,21,26-27,30H,3-4,6,14,17-20,22-23,29H2,1-2H3;2*1-2H3/b7-5-,11-8-;;
InChIKeyLYCNCVBZRBFWSB-ZKTZGTJHSA-N
MW498.80 g/mol
LogP7.73
Rot. Bonds14

About 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane

3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane (PubChem CID 153349241) has the molecular formula C32H54N2O2 and a molecular weight of 498.80 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane.

Molecular Properties

Compound Name3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane
PubChem CID153349241
Molecular FormulaC32H54N2O2
Molecular Weight498.80 g/mol
Exact Mass498.42
IUPAC Name3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane
SMILESCC.CC.CC/C=C\C=C/CCOCC1=CC(CN)=C(OC2C=CC=CC=C2)C(NCCCC)CC1
InChIInChI=1S/C28H42N2O2.2C2H6/c1-3-5-7-8-11-14-20-31-23-24-17-18-27(30-19-6-4-2)28(25(21-24)22-29)32-26-15-12-9-10-13-16-26;2*1-2/h5,7-13,15-16,21,26-27,30H,3-4,6,14,17-20,22-23,29H2,1-2H3;2*1-2H3/b7-5-,11-8-;;
InChIKeyLYCNCVBZRBFWSB-ZKTZGTJHSA-N
XLogP7.73
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane with MolForge

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

Launch Full Analysis

Related Compounds

3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine
CID 153349242

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane?
The IUPAC name of 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane (CID 153349241) is 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane.
What is the SMILES notation for 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane?
The canonical SMILES for 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane is CC.CC.CC/C=C\C=C/CCOCC1=CC(CN)=C(OC2C=CC=CC=C2)C(NCCCC)CC1.
What is the InChIKey of 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane?
The InChIKey is LYCNCVBZRBFWSB-ZKTZGTJHSA-N. The full InChI is InChI=1S/C28H42N2O2.2C2H6/c1-3-5-7-8-11-14-20-31-23-24-17-18-27(30-19-6-4-2)28(25(21-24)22-29)32-26-15-12-9-10-13-16-26;2*1-2/h5,7-13,15-16,21,26-27,30H,3-4,6,14,17-20,22-23,29H2,1-2H3;2*1-2H3/b7-5-,11-8-;;.
What are the key properties of 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane?
3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane has a molecular weight of 498.80 g/mol, XLogP of 7.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane is sourced from PubChem (CID 153349241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).