(2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide

C20H38N2O3 — CID 71525273

IUPAC(2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCCOCCCCOCCCN
InChIInChI=1S/C20H38N2O3/c1-18(2)9-6-10-19(3)17-20(23)22-12-8-16-25-14-5-4-13-24-15-7-11-21/h9,17H,4-8,10-16,21H2,1-3H3,(H,22,23)/b19-17+
InChIKeyBZUXSGRJDSJBKW-HTXNQAPBSA-N
MW354.54 g/mol
LogP3.35
Rot. Bonds16

About (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide

(2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide (PubChem CID 71525273) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide.

Molecular Properties

Compound Name(2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide
PubChem CID71525273
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Name(2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCCOCCCCOCCCN
InChIInChI=1S/C20H38N2O3/c1-18(2)9-6-10-19(3)17-20(23)22-12-8-16-25-14-5-4-13-24-15-7-11-21/h9,17H,4-8,10-16,21H2,1-3H3,(H,22,23)/b19-17+
InChIKeyBZUXSGRJDSJBKW-HTXNQAPBSA-N
XLogP3.35
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide?
The IUPAC name of (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide (CID 71525273) is (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide.
What is the SMILES notation for (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide?
The canonical SMILES for (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide is CC(C)=CCC/C(C)=C/C(=O)NCCCOCCCCOCCCN.
What is the InChIKey of (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide?
The InChIKey is BZUXSGRJDSJBKW-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-18(2)9-6-10-19(3)17-20(23)22-12-8-16-25-14-5-4-13-24-15-7-11-21/h9,17H,4-8,10-16,21H2,1-3H3,(H,22,23)/b19-17+.
What are the key properties of (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide?
(2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide has a molecular weight of 354.54 g/mol, XLogP of 3.35, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-[4-(3-aminopropoxy)butoxy]propyl]-3,7-dimethylocta-2,6-dienamide is sourced from PubChem (CID 71525273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).