2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide

C16H27N3O2 — CID 79108233

IUPAC2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide
SMILESCCCC(NC)c1ccn(CC(=O)NC2CCOCC2)c1
InChIInChI=1S/C16H27N3O2/c1-3-4-15(17-2)13-5-8-19(11-13)12-16(20)18-14-6-9-21-10-7-14/h5,8,11,14-15,17H,3-4,6-7,9-10,12H2,1-2H3,(H,18,20)
InChIKeyDZLYZRKGNYQNDW-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.84
Rot. Bonds7

About 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide

2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide (PubChem CID 79108233) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide
PubChem CID79108233
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide
SMILESCCCC(NC)c1ccn(CC(=O)NC2CCOCC2)c1
InChIInChI=1S/C16H27N3O2/c1-3-4-15(17-2)13-5-8-19(11-13)12-16(20)18-14-6-9-21-10-7-14/h5,8,11,14-15,17H,3-4,6-7,9-10,12H2,1-2H3,(H,18,20)
InChIKeyDZLYZRKGNYQNDW-UHFFFAOYSA-N
XLogP1.84
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxan-4-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79109161
ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate
CID 79110034
N-cyclopentyl-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79099453
2-[3-[(cyclopropylamino)methyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide
CID 66405369
N-(cyclopropylmethyl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]acetamide
CID 79105595
1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108633
methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate
CID 79621887
2-[3-[1-(methylamino)propyl]pyrrol-1-yl]-N-(3-methylbutyl)acetamide
CID 79105588
N-cyclopropyl-3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]propanamide
CID 79098648
N-(oxan-4-yl)-2-(1-thiophen-2-ylbutylamino)acetamide
CID 63099370
N-cyclopropyl-2-[3-(ethylaminomethyl)pyrrol-1-yl]acetamide
CID 66406741
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109274

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide (CID 79108233) is 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide is CCCC(NC)c1ccn(CC(=O)NC2CCOCC2)c1.
What is the InChIKey of 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide?
The InChIKey is DZLYZRKGNYQNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-4-15(17-2)13-5-8-19(11-13)12-16(20)18-14-6-9-21-10-7-14/h5,8,11,14-15,17H,3-4,6-7,9-10,12H2,1-2H3,(H,18,20).
What are the key properties of 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide?
2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 293.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 79108233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).