1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone

C21H24Cl2N2O2 — CID 138623889

IUPAC1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)N1CCC(CNCc2ccccc2)CC1
InChIInChI=1S/C21H24Cl2N2O2/c22-19-7-6-18(12-20(19)23)27-15-21(26)25-10-8-17(9-11-25)14-24-13-16-4-2-1-3-5-16/h1-7,12,17,24H,8-11,13-15H2
InChIKeyCQYYSYSWPLXGKN-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.40
Rot. Bonds7

About 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone

1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone (PubChem CID 138623889) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone
PubChem CID138623889
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)N1CCC(CNCc2ccccc2)CC1
InChIInChI=1S/C21H24Cl2N2O2/c22-19-7-6-18(12-20(19)23)27-15-21(26)25-10-8-17(9-11-25)14-24-13-16-4-2-1-3-5-16/h1-7,12,17,24H,8-11,13-15H2
InChIKeyCQYYSYSWPLXGKN-UHFFFAOYSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119644698
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
2-[1-(2-naphthalen-2-yloxyacetyl)piperidin-4-yl]acetic acid
CID 119178087
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 78979812
2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
CID 176667713
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
1-[1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 154747804
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone?
The IUPAC name of 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone (CID 138623889) is 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone is O=C(COc1ccc(Cl)c(Cl)c1)N1CCC(CNCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone?
The InChIKey is CQYYSYSWPLXGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c22-19-7-6-18(12-20(19)23)27-15-21(26)25-10-8-17(9-11-25)14-24-13-16-4-2-1-3-5-16/h1-7,12,17,24H,8-11,13-15H2.
What are the key properties of 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone?
1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone has a molecular weight of 407.34 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 138623889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).