1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide

C25H25N3O2 — CID 109049443

IUPAC1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C25H25N3O2/c1-18-4-10-21(11-5-18)26-24(29)19-6-8-20(9-7-19)25(30)27-22-12-14-23(15-13-22)28-16-2-3-17-28/h4-15H,2-3,16-17H2,1H3,(H,26,29)(H,27,30)
InChIKeyACQMGMXIMKEUDT-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.10
Rot. Bonds5

About 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide

1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide (PubChem CID 109049443) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
PubChem CID109049443
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C25H25N3O2/c1-18-4-10-21(11-5-18)26-24(29)19-6-8-20(9-7-19)25(30)27-22-12-14-23(15-13-22)28-16-2-3-17-28/h4-15H,2-3,16-17H2,1H3,(H,26,29)(H,27,30)
InChIKeyACQMGMXIMKEUDT-UHFFFAOYSA-N
XLogP5.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
4-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960697
4-methyl-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]benzamide
CID 113049713
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
4-methyl-N-[6-(4-piperidin-1-ylanilino)-3-pyridinyl]benzamide
CID 113021054
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984675
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
4-benzoyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 7999170
4-fluoro-N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988761

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide (CID 109049443) is 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide is Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide?
The InChIKey is ACQMGMXIMKEUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-18-4-10-21(11-5-18)26-24(29)19-6-8-20(9-7-19)25(30)27-22-12-14-23(15-13-22)28-16-2-3-17-28/h4-15H,2-3,16-17H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide?
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide has a molecular weight of 399.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 109049443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).