ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate

C23H21ClN2O3 — CID 46256310

IUPACethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1
InChIInChI=1S/C23H21ClN2O3/c1-2-29-23(28)14-7-10-16(11-8-14)25-22(27)15-9-12-18-20(13-15)26-19-6-4-3-5-17(19)21(18)24/h7-13H,2-6H2,1H3,(H,25,27)
InChIKeyIQIYLCYBKNAKDW-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.20
Rot. Bonds4

About ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate

ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate (PubChem CID 46256310) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate
PubChem CID46256310
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Nameethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1
InChIInChI=1S/C23H21ClN2O3/c1-2-29-23(28)14-7-10-16(11-8-14)25-22(27)15-9-12-18-20(13-15)26-19-6-4-3-5-17(19)21(18)24/h7-13H,2-6H2,1H3,(H,25,27)
InChIKeyIQIYLCYBKNAKDW-UHFFFAOYSA-N
XLogP5.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate
CID 46256250
ethyl 2-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]acetate
CID 20866032
9-chloro-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 6619703
N-(3-acetylphenyl)-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 12004933
9-chloro-N-(3-methoxyphenyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 46503398
9-chloro-N-(2-chlorophenyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 46256308
9-chloro-N-(5-chloro-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 20866074
9-chloro-N-(2-chloro-3-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carboxamide
CID 46256306
ethyl 4-[(4-amino-3-methylbenzoyl)amino]benzoate
CID 28748768
9-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-6-carboxamide
CID 20873749
ethyl 4-[(2-methyl-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110388051
7-chloro-N-(4-ethylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799663

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate (CID 46256310) is ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1.
What is the InChIKey of ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate?
The InChIKey is IQIYLCYBKNAKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-2-29-23(28)14-7-10-16(11-8-14)25-22(27)15-9-12-18-20(13-15)26-19-6-4-3-5-17(19)21(18)24/h7-13H,2-6H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate?
ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate has a molecular weight of 408.89 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 46256310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).