[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone

C22H31N3O — CID 119544565

IUPAC[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1
InChIInChI=1S/C22H31N3O/c1-16-14-21(22(26)24-12-10-19(11-13-24)15-23-4)18(3)25(16)17(2)20-8-6-5-7-9-20/h5-9,14,17,19,23H,10-13,15H2,1-4H3
InChIKeyRDJWAWMHBKVVOE-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.79
Rot. Bonds5

About [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone

[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119544565) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119544565
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1
InChIInChI=1S/C22H31N3O/c1-16-14-21(22(26)24-12-10-19(11-13-24)15-23-4)18(3)25(16)17(2)20-8-6-5-7-9-20/h5-9,14,17,19,23H,10-13,15H2,1-4H3
InChIKeyRDJWAWMHBKVVOE-UHFFFAOYSA-N
XLogP3.79
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646046
[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
CID 94097550
[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
CID 78871336
(3R)-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695003
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539527
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119636911
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112819732
1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
CID 95589832
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870638
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395956

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone (CID 119544565) is [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCN(C(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1.
What is the InChIKey of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is RDJWAWMHBKVVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-16-14-21(22(26)24-12-10-19(11-13-24)15-23-4)18(3)25(16)17(2)20-8-6-5-7-9-20/h5-9,14,17,19,23H,10-13,15H2,1-4H3.
What are the key properties of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 353.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119544565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).