4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C20H27N3O2 — CID 3243469

IUPAC4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-5-23(17-10-7-6-8-11-17)13-9-12-21-20(25)19-14(2)18(16(4)24)15(3)22-19/h6-8,10-11,22H,5,9,12-13H2,1-4H3,(H,21,25)
InChIKeyBIGUVTFLPAZYOW-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.48
Rot. Bonds8

About 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 3243469) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID3243469
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-5-23(17-10-7-6-8-11-17)13-9-12-21-20(25)19-14(2)18(16(4)24)15(3)22-19/h6-8,10-11,22H,5,9,12-13H2,1-4H3,(H,21,25)
InChIKeyBIGUVTFLPAZYOW-UHFFFAOYSA-N
XLogP3.48
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 3243469) is 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1.
What is the InChIKey of 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is BIGUVTFLPAZYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-23(17-10-7-6-8-11-17)13-9-12-21-20(25)19-14(2)18(16(4)24)15(3)22-19/h6-8,10-11,22H,5,9,12-13H2,1-4H3,(H,21,25).
What are the key properties of 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(N-ethylanilino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3243469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).