N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride

C30H34Cl3N3O — CID 21202835

IUPACN-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride
SMILESCc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2ccc3cc4ccccc4cc3c2)CC1.Cl.Cl
InChIInChI=1S/C30H32ClN3O.2ClH/c1-22-28(31)9-6-10-29(22)34-17-15-33(16-18-34)14-5-4-13-32-30(35)26-12-11-25-19-23-7-2-3-8-24(23)20-27(25)21-26;;/h2-3,6-12,19-21H,4-5,13-18H2,1H3,(H,32,35);2*1H
InChIKeyBJFIQRFOAXIVCV-UHFFFAOYSA-N
MW558.98 g/mol
LogP7.13
Rot. Bonds7

About N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride

N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride (PubChem CID 21202835) has the molecular formula C30H34Cl3N3O and a molecular weight of 558.98 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride
PubChem CID21202835
Molecular FormulaC30H34Cl3N3O
Molecular Weight558.98 g/mol
Exact Mass557.18
IUPAC NameN-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride
SMILESCc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2ccc3cc4ccccc4cc3c2)CC1.Cl.Cl
InChIInChI=1S/C30H32ClN3O.2ClH/c1-22-28(31)9-6-10-29(22)34-17-15-33(16-18-34)14-5-4-13-32-30(35)26-12-11-25-19-23-7-2-3-8-24(23)20-27(25)21-26;;/h2-3,6-12,19-21H,4-5,13-18H2,1H3,(H,32,35);2*1H
InChIKeyBJFIQRFOAXIVCV-UHFFFAOYSA-N
XLogP7.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 57.13
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'}

Analyze N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]anthracene-2-carboxamide;hydrochloride
CID 21202834
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(2-chlorophenyl)-2,5-dimethylimidazole-4-carboxamide;tetrahydrochloride
CID 90664598
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(2-chlorophenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67494967
3,4-dichloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 15050919
N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 143226899
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride
CID 90664701
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 54577666
N-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]naphthalene-2-carboxamide
CID 11270403
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-9-oxofluorene-2-carboxamide;hydrochloride
CID 19366294
N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide
CID 44532093
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
CID 67495550

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride?
The IUPAC name of N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride (CID 21202835) is N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride is Cc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2ccc3cc4ccccc4cc3c2)CC1.Cl.Cl.
What is the InChIKey of N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride?
The InChIKey is BJFIQRFOAXIVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O.2ClH/c1-22-28(31)9-6-10-29(22)34-17-15-33(16-18-34)14-5-4-13-32-30(35)26-12-11-25-19-23-7-2-3-8-24(23)20-27(25)21-26;;/h2-3,6-12,19-21H,4-5,13-18H2,1H3,(H,32,35);2*1H.
What are the key properties of N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride?
N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride has a molecular weight of 558.98 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 21202835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).