4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide

C13H20N2O3 — CID 103918698

IUPAC4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NCCCCCCO)c1
InChIInChI=1S/C13H20N2O3/c1-10(17)11-8-12(15-9-11)13(18)14-6-4-2-3-5-7-16/h8-9,15-16H,2-7H2,1H3,(H,14,18)
InChIKeySHOPUQZXZRMTTD-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.50
Rot. Bonds8

About 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide

4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide (PubChem CID 103918698) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide
PubChem CID103918698
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NCCCCCCO)c1
InChIInChI=1S/C13H20N2O3/c1-10(17)11-8-12(15-9-11)13(18)14-6-4-2-3-5-7-16/h8-9,15-16H,2-7H2,1H3,(H,14,18)
InChIKeySHOPUQZXZRMTTD-UHFFFAOYSA-N
XLogP1.50
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
CID 43394553
methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate
CID 31841297
4-acetyl-1H-pyrrole-2-carbohydrazide
CID 2768115
4-acetyl-N-[3-(2-fluoro-N-methylanilino)propyl]-1H-pyrrole-2-carboxamide
CID 47065717
4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide
CID 42575949
4-acetyl-N-[(2R)-2-hydroxypropyl]-1H-pyrrole-2-carboxamide
CID 83039375
4-acetyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 51103594
4-acetyl-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 171483228
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide
CID 27884058
4-acetyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 17442920
4-acetyl-N-[2-(4-tert-butylphenoxy)ethyl]-1H-pyrrole-2-carboxamide
CID 24616440
4-acetyl-N-(1-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 43394554

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide (CID 103918698) is 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)NCCCCCCO)c1.
What is the InChIKey of 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide?
The InChIKey is SHOPUQZXZRMTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(17)11-8-12(15-9-11)13(18)14-6-4-2-3-5-7-16/h8-9,15-16H,2-7H2,1H3,(H,14,18).
What are the key properties of 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide?
4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 103918698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).