1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone

C16H27N3O — CID 66403739

IUPAC1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone
SMILESCC(C)NCc1cccn1CC(=O)N1CCCCCC1
InChIInChI=1S/C16H27N3O/c1-14(2)17-12-15-8-7-11-19(15)13-16(20)18-9-5-3-4-6-10-18/h7-8,11,14,17H,3-6,9-10,12-13H2,1-2H3
InChIKeyAGTSGVXABJRJAB-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.39
Rot. Bonds5

About 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone

1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone (PubChem CID 66403739) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone
PubChem CID66403739
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone
SMILESCC(C)NCc1cccn1CC(=O)N1CCCCCC1
InChIInChI=1S/C16H27N3O/c1-14(2)17-12-15-8-7-11-19(15)13-16(20)18-9-5-3-4-6-10-18/h7-8,11,14,17H,3-6,9-10,12-13H2,1-2H3
InChIKeyAGTSGVXABJRJAB-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(ethylaminomethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66403516
2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66402034
N-ethyl-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide
CID 66401597
2-[2-(ethylaminomethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66401569
N-[[1-(2-methylpropyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66400804
3-bromo-1-(2-oxo-2-piperidin-1-ylethyl)pyridin-2-one
CID 114760810
methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate
CID 66403352
ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 102604458
1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
CID 66192997
1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
CID 66348467
2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66401124
2-[2-[(cyclopropylamino)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide
CID 66402406

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone (CID 66403739) is 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone is CC(C)NCc1cccn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone?
The InChIKey is AGTSGVXABJRJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-14(2)17-12-15-8-7-11-19(15)13-16(20)18-9-5-3-4-6-10-18/h7-8,11,14,17H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone?
1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone has a molecular weight of 277.41 g/mol, XLogP of 2.39, 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-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone is sourced from PubChem (CID 66403739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).