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

C31H36ClN3O — CID 21202821

IUPACN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3ccc4cc5ccccc5cc4c3)CC2)c1C.Cl
InChIInChI=1S/C31H35N3O.ClH/c1-23-8-7-11-30(24(23)2)34-18-16-33(17-19-34)15-6-5-14-32-31(35)28-13-12-27-20-25-9-3-4-10-26(25)21-29(27)22-28;/h3-4,7-13,20-22H,5-6,14-19H2,1-2H3,(H,32,35);1H
InChIKeyJNKPPTUSIVHNCA-UHFFFAOYSA-N
MW502.10 g/mol
LogP6.36
Rot. Bonds7

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

N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride (PubChem CID 21202821) has the molecular formula C31H36ClN3O and a molecular weight of 502.10 g/mol. Its IUPAC name is N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
PubChem CID21202821
Molecular FormulaC31H36ClN3O
Molecular Weight502.10 g/mol
Exact Mass501.25
IUPAC NameN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3ccc4cc5ccccc5cc4c3)CC2)c1C.Cl
InChIInChI=1S/C31H35N3O.ClH/c1-23-8-7-11-30(24(23)2)34-18-16-33(17-19-34)15-6-5-14-32-31(35)28-13-12-27-20-25-9-3-4-10-26(25)21-29(27)22-28;/h3-4,7-13,20-22H,5-6,14-19H2,1-2H3,(H,32,35);1H
InChIKeyJNKPPTUSIVHNCA-UHFFFAOYSA-N
XLogP6.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 56.36
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-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride
CID 54576800
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-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
CID 45279304
N-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]naphthalene-2-carboxamide
CID 44532093
1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 54578320
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-fluorophenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67495492
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methoxy-2,6-dimethylpyrimidine-4-carboxamide;hydrochloride
CID 52949205
N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 127042302
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride (CID 21202821) is N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride is Cc1cccc(N2CCN(CCCCNC(=O)c3ccc4cc5ccccc5cc4c3)CC2)c1C.Cl.
What is the InChIKey of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride?
The InChIKey is JNKPPTUSIVHNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O.ClH/c1-23-8-7-11-30(24(23)2)34-18-16-33(17-19-34)15-6-5-14-32-31(35)28-13-12-27-20-25-9-3-4-10-26(25)21-29(27)22-28;/h3-4,7-13,20-22H,5-6,14-19H2,1-2H3,(H,32,35);1H.
What are the key properties of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride?
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride has a molecular weight of 502.10 g/mol, XLogP of 6.36, 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-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 21202821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).