butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate

C23H28ClN3O3 — CID 126753981

IUPACbutyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIInChI=1S/C23H28ClN3O3/c1-2-3-14-30-23(29)27-12-10-26(11-13-27)22(28)16-8-9-18-20(15-16)25-19-7-5-4-6-17(19)21(18)24/h8-9,15H,2-7,10-14H2,1H3
InChIKeyXUZYXXJBEWYDCQ-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.46
Rot. Bonds4

About butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate

butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 126753981) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
PubChem CID126753981
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Namebutyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIInChI=1S/C23H28ClN3O3/c1-2-3-14-30-23(29)27-12-10-26(11-13-27)22(28)16-8-9-18-20(15-16)25-19-7-5-4-6-17(19)21(18)24/h8-9,15H,2-7,10-14H2,1H3
InChIKeyXUZYXXJBEWYDCQ-UHFFFAOYSA-N
XLogP4.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.46
H-Bond Donors ≤ 50
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 butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate (CID 126753981) is butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1.
What is the InChIKey of butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is XUZYXXJBEWYDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-2-3-14-30-23(29)27-12-10-26(11-13-27)22(28)16-8-9-18-20(15-16)25-19-7-5-4-6-17(19)21(18)24/h8-9,15H,2-7,10-14H2,1H3.
What are the key properties of butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate?
butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 429.95 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 126753981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).