(2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide

C27H29N3O — CID 122387165

IUPAC(2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccccc1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C27H29N3O/c31-26(18-9-4-13-21-11-2-1-3-12-21)28-19-10-20-29-27-22-14-5-7-16-24(22)30-25-17-8-6-15-23(25)27/h1-5,7,9,11-14,16,18H,6,8,10,15,17,19-20H2,(H,28,31)(H,29,30)/b13-4+,18-9+
InChIKeyCFZGEZVGCNQJFD-QKRAZLJLSA-N
MW411.55 g/mol
LogP5.30
Rot. Bonds8

About (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide

(2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide (PubChem CID 122387165) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide
PubChem CID122387165
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name(2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccccc1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C27H29N3O/c31-26(18-9-4-13-21-11-2-1-3-12-21)28-19-10-20-29-27-22-14-5-7-16-24(22)30-25-17-8-6-15-23(25)27/h1-5,7,9,11-14,16,18H,6,8,10,15,17,19-20H2,(H,28,31)(H,29,30)/b13-4+,18-9+
InChIKeyCFZGEZVGCNQJFD-QKRAZLJLSA-N
XLogP5.30
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide (CID 122387165) is (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide is O=C(/C=C/C=C/c1ccccc1)NCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide?
The InChIKey is CFZGEZVGCNQJFD-QKRAZLJLSA-N. The full InChI is InChI=1S/C27H29N3O/c31-26(18-9-4-13-21-11-2-1-3-12-21)28-19-10-20-29-27-22-14-5-7-16-24(22)30-25-17-8-6-15-23(25)27/h1-5,7,9,11-14,16,18H,6,8,10,15,17,19-20H2,(H,28,31)(H,29,30)/b13-4+,18-9+.
What are the key properties of (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide?
(2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide has a molecular weight of 411.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide is sourced from PubChem (CID 122387165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).