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

C25H29N3O2 — CID 112819732

IUPAC[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C25H29N3O2/c1-18-17-24(20(3)28(18)19(2)21-7-5-4-6-8-21)25(30)27-15-13-26(14-16-27)22-9-11-23(29)12-10-22/h4-12,17,19,29H,13-16H2,1-3H3
InChIKeyABPDWVWTWORTCV-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.38
Rot. Bonds4

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

[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 112819732) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID112819732
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C25H29N3O2/c1-18-17-24(20(3)28(18)19(2)21-7-5-4-6-8-21)25(30)27-15-13-26(14-16-27)22-9-11-23(29)12-10-22/h4-12,17,19,29H,13-16H2,1-3H3
InChIKeyABPDWVWTWORTCV-UHFFFAOYSA-N
XLogP4.38
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870638
(3R)-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695003
1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
CID 95589832
azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
CID 78871336
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 78777425
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-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646046
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208
(2-chlorophenyl)-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076207
4-[1-(4-phenylpiperazin-1-yl)ethyl]phenol
CID 82957492

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (CID 112819732) is [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c(C)n1C(C)c1ccccc1.
What is the InChIKey of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is ABPDWVWTWORTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-18-17-24(20(3)28(18)19(2)21-7-5-4-6-8-21)25(30)27-15-13-26(14-16-27)22-9-11-23(29)12-10-22/h4-12,17,19,29H,13-16H2,1-3H3.
What are the key properties of [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 403.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112819732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).