[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone

C25H29N3O2 — CID 70947721

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C25H29N3O2/c1-17-14-24(18(2)28(17)22-6-8-23(29)9-7-22)25(30)27-12-10-20(11-13-27)21-5-3-4-19(15-21)16-26/h3-9,14-15,20,29H,10-13,16,26H2,1-2H3
InChIKeyKGCQFBRAQWXMCL-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.28
Rot. Bonds4

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 70947721) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID70947721
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C25H29N3O2/c1-17-14-24(18(2)28(17)22-6-8-23(29)9-7-22)25(30)27-12-10-20(11-13-27)21-5-3-4-19(15-21)16-26/h3-9,14-15,20,29H,10-13,16,26H2,1-2H3
InChIKeyKGCQFBRAQWXMCL-UHFFFAOYSA-N
XLogP4.28
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 23587319
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-hydroxy-2-(4-hydroxyphenyl)ethanone
CID 23587180
(2-amino-3,5-dichlorophenyl)-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
CID 23587256
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone
CID 123888221
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 70947721) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c(C)n1-c1ccc(O)cc1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is KGCQFBRAQWXMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17-14-24(18(2)28(17)22-6-8-23(29)9-7-22)25(30)27-12-10-20(11-13-27)21-5-3-4-19(15-21)16-26/h3-9,14-15,20,29H,10-13,16,26H2,1-2H3.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 403.53 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 70947721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).