4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide

C12H20N2O2 — CID 79104597

IUPAC4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide
SMILESCCC(O)c1ccn(CCCC(=O)NC)c1
InChIInChI=1S/C12H20N2O2/c1-3-11(15)10-6-8-14(9-10)7-4-5-12(16)13-2/h6,8-9,11,15H,3-5,7H2,1-2H3,(H,13,16)
InChIKeyBDPSWWJIIPUQHG-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.46
Rot. Bonds6

About 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide

4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide (PubChem CID 79104597) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide
PubChem CID79104597
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide
SMILESCCC(O)c1ccn(CCCC(=O)NC)c1
InChIInChI=1S/C12H20N2O2/c1-3-11(15)10-6-8-14(9-10)7-4-5-12(16)13-2/h6,8-9,11,15H,3-5,7H2,1-2H3,(H,13,16)
InChIKeyBDPSWWJIIPUQHG-UHFFFAOYSA-N
XLogP1.46
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide?
The IUPAC name of 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide (CID 79104597) is 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide?
The canonical SMILES for 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide is CCC(O)c1ccn(CCCC(=O)NC)c1.
What is the InChIKey of 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide?
The InChIKey is BDPSWWJIIPUQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-11(15)10-6-8-14(9-10)7-4-5-12(16)13-2/h6,8-9,11,15H,3-5,7H2,1-2H3,(H,13,16).
What are the key properties of 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide?
4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide has a molecular weight of 224.30 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxypropyl)pyrrol-1-yl]-N-methylbutanamide is sourced from PubChem (CID 79104597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).