N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide

C17H19ClN2O2 — CID 177375505

IUPACN-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide
SMILESCC(=O)NCCCCn1cccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-13(21)19-10-4-5-11-20-12-6-9-16(20)17(22)14-7-2-3-8-15(14)18/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,21)
InChIKeySDRJINFTNMMSKG-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.29
Rot. Bonds7

About N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide

N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide (PubChem CID 177375505) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide
PubChem CID177375505
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC NameN-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide
SMILESCC(=O)NCCCCn1cccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-13(21)19-10-4-5-11-20-12-6-9-16(20)17(22)14-7-2-3-8-15(14)18/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,21)
InChIKeySDRJINFTNMMSKG-UHFFFAOYSA-N
XLogP3.29
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide?
The IUPAC name of N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide (CID 177375505) is N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide?
The canonical SMILES for N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide is CC(=O)NCCCCn1cccc1C(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide?
The InChIKey is SDRJINFTNMMSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-13(21)19-10-4-5-11-20-12-6-9-16(20)17(22)14-7-2-3-8-15(14)18/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,21).
What are the key properties of N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide?
N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide has a molecular weight of 318.80 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-chlorobenzoyl)pyrrol-1-yl]butyl]acetamide is sourced from PubChem (CID 177375505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).