N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride

C29H30Cl3N3O — CID 21202834

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C29H29Cl2N3O.ClH/c30-26-8-5-9-27(28(26)31)34-16-14-33(15-17-34)13-4-3-12-32-29(35)24-11-10-23-18-21-6-1-2-7-22(21)19-25(23)20-24;/h1-2,5-11,18-20H,3-4,12-17H2,(H,32,35);1H
InChIKeyWSNIGFJVUMUZEM-UHFFFAOYSA-N
MW542.94 g/mol
LogP7.05
Rot. Bonds7

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride (PubChem CID 21202834) has the molecular formula C29H30Cl3N3O and a molecular weight of 542.94 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
PubChem CID21202834
Molecular FormulaC29H30Cl3N3O
Molecular Weight542.94 g/mol
Exact Mass541.15
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C29H29Cl2N3O.ClH/c30-26-8-5-9-27(28(26)31)34-16-14-33(15-17-34)13-4-3-12-32-29(35)24-11-10-23-18-21-6-1-2-7-22(21)19-25(23)20-24;/h1-2,5-11,18-20H,3-4,12-17H2,(H,32,35);1H
InChIKeyWSNIGFJVUMUZEM-UHFFFAOYSA-N
XLogP7.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride
CID 21202835
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202821
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroindolizine-2-carboxamide
CID 11568598
3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 44529549
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 11662289
5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 10007017
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-9-oxofluorene-2-carboxamide;hydrochloride
CID 19366294
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 10873956
(3-phenylphenyl) N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
CID 90467170
3,4-dichloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 15050919
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
CID 11028157
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;tetrahydrochloride
CID 90665201

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride (CID 21202834) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride is Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride?
The InChIKey is WSNIGFJVUMUZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O.ClH/c30-26-8-5-9-27(28(26)31)34-16-14-33(15-17-34)13-4-3-12-32-29(35)24-11-10-23-18-21-6-1-2-7-22(21)19-25(23)20-24;/h1-2,5-11,18-20H,3-4,12-17H2,(H,32,35);1H.
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride has a molecular weight of 542.94 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 21202834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).