2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone

C16H27N3O — CID 66402034

IUPAC2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone
SMILESCC(C)(C)NCc1cccn1CC(=O)N1CCCCC1
InChIInChI=1S/C16H27N3O/c1-16(2,3)17-12-14-8-7-11-19(14)13-15(20)18-9-5-4-6-10-18/h7-8,11,17H,4-6,9-10,12-13H2,1-3H3
InChIKeyQXNQJPJJQWHIIH-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.39
Rot. Bonds4

About 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone

2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 66402034) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone
PubChem CID66402034
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone
SMILESCC(C)(C)NCc1cccn1CC(=O)N1CCCCC1
InChIInChI=1S/C16H27N3O/c1-16(2,3)17-12-14-8-7-11-19(14)13-15(20)18-9-5-4-6-10-18/h7-8,11,17H,4-6,9-10,12-13H2,1-3H3
InChIKeyQXNQJPJJQWHIIH-UHFFFAOYSA-N
XLogP2.39
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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
1-(azepan-1-yl)-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]ethanone
CID 66403739
2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-N-ethylacetamide
CID 66401632
2-[2-(ethylaminomethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66401569
3-bromo-1-(2-oxo-2-piperidin-1-ylethyl)pyridin-2-one
CID 114760810
3-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-N,N-dimethylpropanamide
CID 66401250
ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 102604458
2-methyl-N-[[1-(2-phenylethyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66401243
1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
CID 55048705
2-methyl-N-[(1-nonylpyrrol-2-yl)methyl]propan-2-amine
CID 66401049
2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66401124
5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]pentanenitrile
CID 66402231

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone (CID 66402034) is 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone is CC(C)(C)NCc1cccn1CC(=O)N1CCCCC1.
What is the InChIKey of 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is QXNQJPJJQWHIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-16(2,3)17-12-14-8-7-11-19(14)13-15(20)18-9-5-4-6-10-18/h7-8,11,17H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone?
2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 277.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 66402034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).