1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone

C16H27N3O — CID 79105496

IUPAC1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone
SMILESCCC(NC)c1ccn(CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H27N3O/c1-3-15(17-2)14-8-11-18(12-14)13-16(20)19-9-6-4-5-7-10-19/h8,11-12,15,17H,3-7,9-10,13H2,1-2H3
InChIKeySBPYQEUWHRSZMY-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.56
Rot. Bonds5

About 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone

1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone (PubChem CID 79105496) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone
PubChem CID79105496
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone
SMILESCCC(NC)c1ccn(CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H27N3O/c1-3-15(17-2)14-8-11-18(12-14)13-16(20)19-9-6-4-5-7-10-19/h8,11-12,15,17H,3-7,9-10,13H2,1-2H3
InChIKeySBPYQEUWHRSZMY-UHFFFAOYSA-N
XLogP2.56
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone
CID 79105113
1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone
CID 79109034
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79097587
1-morpholin-4-yl-2-[3-[1-(propylamino)propyl]pyrrol-1-yl]ethanone
CID 79109647
2-[3-[1-(methylamino)propyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79105506
N-(cyclopropylmethyl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]acetamide
CID 79105595
2-[4-[1-(methylamino)propyl]phenoxy]-1-piperidin-1-ylethanone
CID 43280073
2-[3-(methylaminomethyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66405103
2-[3-(1-hydroxypropyl)pyrrol-1-yl]-1-morpholin-4-ylethanone
CID 79105732
2-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 79097252
2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 79101984
2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66400366

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone (CID 79105496) is 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone is CCC(NC)c1ccn(CC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone?
The InChIKey is SBPYQEUWHRSZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-15(17-2)14-8-11-18(12-14)13-16(20)19-9-6-4-5-7-10-19/h8,11-12,15,17H,3-7,9-10,13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone has a molecular weight of 277.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone is sourced from PubChem (CID 79105496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).