1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone

C21H35N3O2 — CID 56891228

IUPAC1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCCC(N(C)CCCN(C)C)C2)c1C
InChIInChI=1S/C21H35N3O2/c1-17-9-6-11-20(18(17)2)26-16-21(25)24-14-7-10-19(15-24)23(5)13-8-12-22(3)4/h6,9,11,19H,7-8,10,12-16H2,1-5H3
InChIKeyKTTQQHPEMCJWLU-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.56
Rot. Bonds8

About 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone

1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone (PubChem CID 56891228) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
PubChem CID56891228
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCCC(N(C)CCCN(C)C)C2)c1C
InChIInChI=1S/C21H35N3O2/c1-17-9-6-11-20(18(17)2)26-16-21(25)24-14-7-10-19(15-24)23(5)13-8-12-22(3)4/h6,9,11,19H,7-8,10,12-16H2,1-5H3
InChIKeyKTTQQHPEMCJWLU-UHFFFAOYSA-N
XLogP2.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
1-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 155981878
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960
1-[2-(2,3-dimethylphenoxy)acetyl]-4-(dimethylsulfamoylamino)piperidine
CID 108565042
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-(2,6-dimethylphenoxy)-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 27876650
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The IUPAC name of 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone (CID 56891228) is 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCCC(N(C)CCCN(C)C)C2)c1C.
What is the InChIKey of 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The InChIKey is KTTQQHPEMCJWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-17-9-6-11-20(18(17)2)26-16-21(25)24-14-7-10-19(15-24)23(5)13-8-12-22(3)4/h6,9,11,19H,7-8,10,12-16H2,1-5H3.
What are the key properties of 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone has a molecular weight of 361.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone is sourced from PubChem (CID 56891228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).