4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide

C27H27N3O — CID 20973854

IUPAC4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide
SMILESCc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C27H27N3O/c1-20-12-13-21(2)30(20)25-11-7-18-28-26(25)23-14-16-24(17-15-23)27(31)29-19-6-10-22-8-4-3-5-9-22/h3-5,7-9,11-18H,6,10,19H2,1-2H3,(H,29,31)
InChIKeyIJYOGLCGTZKWLF-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.52
Rot. Bonds7

About 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide

4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide (PubChem CID 20973854) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide
PubChem CID20973854
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide
SMILESCc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C27H27N3O/c1-20-12-13-21(2)30(20)25-11-7-18-28-26(25)23-14-16-24(17-15-23)27(31)29-19-6-10-22-8-4-3-5-9-22/h3-5,7-9,11-18H,6,10,19H2,1-2H3,(H,29,31)
InChIKeyIJYOGLCGTZKWLF-UHFFFAOYSA-N
XLogP5.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46333856
N-(3-phenylpropyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 110704012
3-imidazo[4,5-b]pyridin-3-yl-4-methyl-N-(3-phenylpropyl)benzamide
CID 46277287
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
4-N-tert-butyl-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 48846619
4-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 27647106
4-N-[(2-methylphenyl)methyl]-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109046799
4-(hydroxyamino)-N-(3-phenylpropyl)benzamide
CID 87991193
4-methyl-N-[3-[1-(3-phenylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 16984294
3-bromo-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 107517966
6-(4-methylanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109160841

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide?
The IUPAC name of 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide (CID 20973854) is 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide is Cc1ccc(C)n1-c1cccnc1-c1ccc(C(=O)NCCCc2ccccc2)cc1.
What is the InChIKey of 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide?
The InChIKey is IJYOGLCGTZKWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-20-12-13-21(2)30(20)25-11-7-18-28-26(25)23-14-16-24(17-15-23)27(31)29-19-6-10-22-8-4-3-5-9-22/h3-5,7-9,11-18H,6,10,19H2,1-2H3,(H,29,31).
What are the key properties of 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide?
4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide has a molecular weight of 409.53 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 20973854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).