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

C22H31N3O — CID 119518607

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(C)N)CC2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C22H31N3O/c1-15-14-21(22(26)24-12-10-19(11-13-24)16(2)23)18(4)25(15)17(3)20-8-6-5-7-9-20/h5-9,14,16-17,19H,10-13,23H2,1-4H3
InChIKeyJAKMANRPOKWOHP-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.91
Rot. Bonds4

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

[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone (PubChem CID 119518607) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
PubChem CID119518607
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(C)N)CC2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C22H31N3O/c1-15-14-21(22(26)24-12-10-19(11-13-24)16(2)23)18(4)25(15)17(3)20-8-6-5-7-9-20/h5-9,14,16-17,19H,10-13,23H2,1-4H3
InChIKeyJAKMANRPOKWOHP-UHFFFAOYSA-N
XLogP3.91
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone with MolForge

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Related Compounds

[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
CID 94097550
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-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646046
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
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
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429806
1-[4-(1-aminoethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119519475
[4-(1-aminoethyl)piperidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119518049

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone (CID 119518607) is [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCC(C(C)N)CC2)c(C)n1C(C)c1ccccc1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone?
The InChIKey is JAKMANRPOKWOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-15-14-21(22(26)24-12-10-19(11-13-24)16(2)23)18(4)25(15)17(3)20-8-6-5-7-9-20/h5-9,14,16-17,19H,10-13,23H2,1-4H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone?
[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone has a molecular weight of 353.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone is sourced from PubChem (CID 119518607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).