2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone

C22H28N2O3 — CID 42852719

IUPAC2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1cc(CNc2ccc(CC(=O)N3CCC(C)CC3)cc2)ccc1O
InChIInChI=1S/C22H28N2O3/c1-16-9-11-24(12-10-16)22(26)14-17-3-6-19(7-4-17)23-15-18-5-8-20(25)21(13-18)27-2/h3-8,13,16,23,25H,9-12,14-15H2,1-2H3
InChIKeyLQHNWOIZKUIFKA-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 42852719) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID42852719
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1cc(CNc2ccc(CC(=O)N3CCC(C)CC3)cc2)ccc1O
InChIInChI=1S/C22H28N2O3/c1-16-9-11-24(12-10-16)22(26)14-17-3-6-19(7-4-17)23-15-18-5-8-20(25)21(13-18)27-2/h3-8,13,16,23,25H,9-12,14-15H2,1-2H3
InChIKeyLQHNWOIZKUIFKA-UHFFFAOYSA-N
XLogP3.81
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
2-methoxy-4-[(4-methylanilino)methyl]phenol
CID 4093534
2-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110465876
2-(4-hydroxy-3-methoxyphenyl)-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 124725307
2-methoxy-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]phenol
CID 61239312
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
4-[[4-(dimethylamino)anilino]methyl]-2-methoxyphenol
CID 39371639
N-[(3-methoxy-4-methylphenyl)methyl]-4-methylpiperidine-1-carboxamide
CID 60570389
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43722167
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551562
1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 108993787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 42852719) is 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone is COc1cc(CNc2ccc(CC(=O)N3CCC(C)CC3)cc2)ccc1O.
What is the InChIKey of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is LQHNWOIZKUIFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16-9-11-24(12-10-16)22(26)14-17-3-6-19(7-4-17)23-15-18-5-8-20(25)21(13-18)27-2/h3-8,13,16,23,25H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 368.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 42852719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).