[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

C26H35N3O4 — CID 42436719

IUPAC[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCOc1cccc(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)c1OC
InChIInChI=1S/C26H35N3O4/c1-32-24-7-3-5-20(25(24)33-2)17-27-21-12-15-28(16-13-21)22-10-8-19(9-11-22)26(31)29-14-4-6-23(30)18-29/h3,5,7-11,21,23,27,30H,4,6,12-18H2,1-2H3/t23-/m1/s1
InChIKeyJKTYNBSINMUFEQ-HSZRJFAPSA-N
MW453.58 g/mol
LogP3.06
Rot. Bonds7

About [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 42436719) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
PubChem CID42436719
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCOc1cccc(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)c1OC
InChIInChI=1S/C26H35N3O4/c1-32-24-7-3-5-20(25(24)33-2)17-27-21-12-15-28(16-13-21)22-10-8-19(9-11-22)26(31)29-14-4-6-23(30)18-29/h3,5,7-11,21,23,27,30H,4,6,12-18H2,1-2H3/t23-/m1/s1
InChIKeyJKTYNBSINMUFEQ-HSZRJFAPSA-N
XLogP3.06
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42484509
[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42166659
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
CID 166226852
[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 125155531
N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 26331342
[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 45174866
[4-[4-(cyclohexylamino)piperidin-1-yl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 118755342
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
N-[(2,3-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 17295654
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763
N-[(2,3-dimethoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 47045756
N-[(2,3-dimethoxyphenyl)methyl]-1-propylpiperidin-4-amine
CID 28718160

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (CID 42436719) is [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is COc1cccc(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)c1OC.
What is the InChIKey of [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is JKTYNBSINMUFEQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-32-24-7-3-5-20(25(24)33-2)17-27-21-12-15-28(16-13-21)22-10-8-19(9-11-22)26(31)29-14-4-6-23(30)18-29/h3,5,7-11,21,23,27,30H,4,6,12-18H2,1-2H3/t23-/m1/s1.
What are the key properties of [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 453.58 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 42436719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).