[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone

C26H28N2O2 — CID 166614914

IUPAC[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
SMILESCc1ccc(CNc2cccc(C(=O)N3CCC(Cc4cccc(O)c4)C3)c2)cc1
InChIInChI=1S/C26H28N2O2/c1-19-8-10-20(11-9-19)17-27-24-6-3-5-23(16-24)26(30)28-13-12-22(18-28)14-21-4-2-7-25(29)15-21/h2-11,15-16,22,27,29H,12-14,17-18H2,1H3
InChIKeyDPOOPEICLRGSAU-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.02
Rot. Bonds6

About [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone

[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone (PubChem CID 166614914) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone.

Molecular Properties

Compound Name[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
PubChem CID166614914
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
SMILESCc1ccc(CNc2cccc(C(=O)N3CCC(Cc4cccc(O)c4)C3)c2)cc1
InChIInChI=1S/C26H28N2O2/c1-19-8-10-20(11-9-19)17-27-24-6-3-5-23(16-24)26(30)28-13-12-22(18-28)14-21-4-2-7-25(29)15-21/h2-11,15-16,22,27,29H,12-14,17-18H2,1H3
InChIKeyDPOOPEICLRGSAU-UHFFFAOYSA-N
XLogP5.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 166615057
[3-(benzylamino)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 111122402
[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
CID 50980976
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 176504679
[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
CID 94610252
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166613031
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 166614439
3-[[1-(4-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 56911925
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
N-[4-[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]acetamide
CID 166616269
[3-(dimethylamino)phenyl]-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619219
N-benzyl-1-[3-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxamide
CID 50829419

Frequently Asked Questions

What is the IUPAC name of [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone?
The IUPAC name of [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone (CID 166614914) is [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone.
What is the SMILES notation for [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone?
The canonical SMILES for [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone is Cc1ccc(CNc2cccc(C(=O)N3CCC(Cc4cccc(O)c4)C3)c2)cc1.
What is the InChIKey of [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone?
The InChIKey is DPOOPEICLRGSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19-8-10-20(11-9-19)17-27-24-6-3-5-23(16-24)26(30)28-13-12-22(18-28)14-21-4-2-7-25(29)15-21/h2-11,15-16,22,27,29H,12-14,17-18H2,1H3.
What are the key properties of [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone?
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone has a molecular weight of 400.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone is sourced from PubChem (CID 166614914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).