N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide

C19H20N4O3 — CID 4304417

IUPACN-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1
InChIInChI=1S/C19H20N4O3/c1-26-16-5-3-14(4-6-16)18(24)15-11-17(22-12-15)19(25)21-7-2-9-23-10-8-20-13-23/h3-6,8,10-13,22H,2,7,9H2,1H3,(H,21,25)
InChIKeyZKWZHROMNPJLCY-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.27
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide

N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide (PubChem CID 4304417) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
PubChem CID4304417
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1
InChIInChI=1S/C19H20N4O3/c1-26-16-5-3-14(4-6-16)18(24)15-11-17(22-12-15)19(25)21-7-2-9-23-10-8-20-13-23/h3-6,8,10-13,22H,2,7,9H2,1H3,(H,21,25)
InChIKeyZKWZHROMNPJLCY-UHFFFAOYSA-N
XLogP2.27
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide (CID 4304417) is N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide is COc1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is ZKWZHROMNPJLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-26-16-5-3-14(4-6-16)18(24)15-11-17(22-12-15)19(25)21-7-2-9-23-10-8-20-13-23/h3-6,8,10-13,22H,2,7,9H2,1H3,(H,21,25).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 4304417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).