N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide

C12H18N2O3 — CID 25001029

IUPACN-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide
SMILESCC(=O)NCCCCn1c(C=O)ccc1CO
InChIInChI=1S/C12H18N2O3/c1-10(17)13-6-2-3-7-14-11(8-15)4-5-12(14)9-16/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,13,17)
InChIKeyKWGYXNAQPYHRSW-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.71
Rot. Bonds7

About N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide

N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide (PubChem CID 25001029) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide
PubChem CID25001029
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide
SMILESCC(=O)NCCCCn1c(C=O)ccc1CO
InChIInChI=1S/C12H18N2O3/c1-10(17)13-6-2-3-7-14-11(8-15)4-5-12(14)9-16/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,13,17)
InChIKeyKWGYXNAQPYHRSW-UHFFFAOYSA-N
XLogP0.71
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide?
The IUPAC name of N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide (CID 25001029) is N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide?
The canonical SMILES for N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide is CC(=O)NCCCCn1c(C=O)ccc1CO.
What is the InChIKey of N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide?
The InChIKey is KWGYXNAQPYHRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-10(17)13-6-2-3-7-14-11(8-15)4-5-12(14)9-16/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,13,17).
What are the key properties of N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide?
N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide has a molecular weight of 238.29 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide is sourced from PubChem (CID 25001029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).