2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide

C26H30ClN3OS — CID 20858307

IUPAC2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide
SMILESCCN(CCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2)c1ccccc1
InChIInChI=1S/C26H30ClN3OS/c1-2-30(20-9-4-3-5-10-20)16-8-15-28-25(31)18-32-26-21-11-6-7-12-23(21)29-24-14-13-19(27)17-22(24)26/h3-5,9-10,13-14,17H,2,6-8,11-12,15-16,18H2,1H3,(H,28,31)
InChIKeyAHTOWTIMFZLHOI-UHFFFAOYSA-N
MW468.07 g/mol
LogP5.89
Rot. Bonds9

About 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide

2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide (PubChem CID 20858307) has the molecular formula C26H30ClN3OS and a molecular weight of 468.07 g/mol. Its IUPAC name is 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide.

Molecular Properties

Compound Name2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide
PubChem CID20858307
Molecular FormulaC26H30ClN3OS
Molecular Weight468.07 g/mol
Exact Mass467.18
IUPAC Name2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide
SMILESCCN(CCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2)c1ccccc1
InChIInChI=1S/C26H30ClN3OS/c1-2-30(20-9-4-3-5-10-20)16-8-15-28-25(31)18-32-26-21-11-6-7-12-23(21)29-24-14-13-19(27)17-22(24)26/h3-5,9-10,13-14,17H,2,6-8,11-12,15-16,18H2,1H3,(H,28,31)
InChIKeyAHTOWTIMFZLHOI-UHFFFAOYSA-N
XLogP5.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.07
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide?
The IUPAC name of 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide (CID 20858307) is 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide.
What is the SMILES notation for 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide?
The canonical SMILES for 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide is CCN(CCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2)c1ccccc1.
What is the InChIKey of 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide?
The InChIKey is AHTOWTIMFZLHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3OS/c1-2-30(20-9-4-3-5-10-20)16-8-15-28-25(31)18-32-26-21-11-6-7-12-23(21)29-24-14-13-19(27)17-22(24)26/h3-5,9-10,13-14,17H,2,6-8,11-12,15-16,18H2,1H3,(H,28,31).
What are the key properties of 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide?
2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide has a molecular weight of 468.07 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide is sourced from PubChem (CID 20858307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).