1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone

C17H29N3O — CID 79109034

IUPAC1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone
SMILESCCCNC(C)c1ccn(CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H29N3O/c1-3-9-18-15(2)16-8-12-19(13-16)14-17(21)20-10-6-4-5-7-11-20/h8,12-13,15,18H,3-7,9-11,14H2,1-2H3
InChIKeyJEMHCRSUOOPIFJ-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.95
Rot. Bonds6

About 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone

1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone (PubChem CID 79109034) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone
PubChem CID79109034
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone
SMILESCCCNC(C)c1ccn(CC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H29N3O/c1-3-9-18-15(2)16-8-12-19(13-16)14-17(21)20-10-6-4-5-7-11-20/h8,12-13,15,18H,3-7,9-11,14H2,1-2H3
InChIKeyJEMHCRSUOOPIFJ-UHFFFAOYSA-N
XLogP2.95
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.95
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-(methylamino)propyl]pyrrol-1-yl]ethanone
CID 79105496
1-morpholin-4-yl-2-[3-[1-(propylamino)propyl]pyrrol-1-yl]ethanone
CID 79109647
N-cyclopentyl-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79099453
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79097587
N-(2-methylbutan-2-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79098481
2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 79101984
N-(oxan-4-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79109161
3-[1-(furan-3-yl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 112700173
2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66400366
2-[3-(methylaminomethyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66405103
N-[1-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]ethyl]propan-1-amine
CID 79099347

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone (CID 79109034) is 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone is CCCNC(C)c1ccn(CC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone?
The InChIKey is JEMHCRSUOOPIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-3-9-18-15(2)16-8-12-19(13-16)14-17(21)20-10-6-4-5-7-11-20/h8,12-13,15,18H,3-7,9-11,14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone has a molecular weight of 291.44 g/mol, XLogP of 2.95, 6 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-(propylamino)ethyl]pyrrol-1-yl]ethanone is sourced from PubChem (CID 79109034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).