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

C23H34ClN3O — CID 119646046

IUPAC[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1.Cl
InChIInChI=1S/C23H33N3O.ClH/c1-5-24-16-20-11-13-25(14-12-20)23(27)22-15-17(2)26(19(22)4)18(3)21-9-7-6-8-10-21;/h6-10,15,18,20,24H,5,11-14,16H2,1-4H3;1H
InChIKeyFBVWBJUTMQTFPO-UHFFFAOYSA-N
MW404.00 g/mol
LogP4.60
Rot. Bonds6

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

[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119646046) has the molecular formula C23H34ClN3O and a molecular weight of 404.00 g/mol. Its IUPAC name is [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119646046
Molecular FormulaC23H34ClN3O
Molecular Weight404.00 g/mol
Exact Mass403.24
IUPAC Name[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1.Cl
InChIInChI=1S/C23H33N3O.ClH/c1-5-24-16-20-11-13-25(14-12-20)23(27)22-15-17(2)26(19(22)4)18(3)21-9-7-6-8-10-21;/h6-10,15,18,20,24H,5,11-14,16H2,1-4H3;1H
InChIKeyFBVWBJUTMQTFPO-UHFFFAOYSA-N
XLogP4.60
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
[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
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119636911
(2-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647973
[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-anilinophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644674
[4-(ethylaminomethyl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 119645989

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119646046) is [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCNCC1CCN(C(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1.Cl.
What is the InChIKey of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is FBVWBJUTMQTFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O.ClH/c1-5-24-16-20-11-13-25(14-12-20)23(27)22-15-17(2)26(19(22)4)18(3)21-9-7-6-8-10-21;/h6-10,15,18,20,24H,5,11-14,16H2,1-4H3;1H.
What are the key properties of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 404.00 g/mol, XLogP of 4.60, 6 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-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119646046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).