3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one

C17H27N3O3 — CID 120873076

IUPAC3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one
SMILESCOc1cc(NC2CCCN(C(=O)CC(C)N)C2)cc(OC)c1
InChIInChI=1S/C17H27N3O3/c1-12(18)7-17(21)20-6-4-5-13(11-20)19-14-8-15(22-2)10-16(9-14)23-3/h8-10,12-13,19H,4-7,11,18H2,1-3H3
InChIKeyZEAYLULGDCEOLE-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.84
Rot. Bonds6

About 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one

3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one (PubChem CID 120873076) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one
PubChem CID120873076
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one
SMILESCOc1cc(NC2CCCN(C(=O)CC(C)N)C2)cc(OC)c1
InChIInChI=1S/C17H27N3O3/c1-12(18)7-17(21)20-6-4-5-13(11-20)19-14-8-15(22-2)10-16(9-14)23-3/h8-10,12-13,19H,4-7,11,18H2,1-3H3
InChIKeyZEAYLULGDCEOLE-UHFFFAOYSA-N
XLogP1.84
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 100908584
3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 71848941
3-(3,5-dimethoxyanilino)-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 71849001
N-[1-(3-aminobutanoyl)piperidin-3-yl]-2-methylpropanamide;hydrochloride
CID 119761594
[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 124568909
2-(3,5-dimethoxyanilino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51726355
N-[1-(3-aminobutanoyl)piperidin-3-yl]methanesulfonamide
CID 54871310
(3R)-N-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)piperidine-1-carboxamide
CID 96542823
[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 124595299
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
N-[1-(3-aminobutanoyl)piperidin-3-yl]naphthalene-2-carboxamide;hydrochloride
CID 119821243
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one (CID 120873076) is 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one is COc1cc(NC2CCCN(C(=O)CC(C)N)C2)cc(OC)c1.
What is the InChIKey of 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one?
The InChIKey is ZEAYLULGDCEOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(18)7-17(21)20-6-4-5-13(11-20)19-14-8-15(22-2)10-16(9-14)23-3/h8-10,12-13,19H,4-7,11,18H2,1-3H3.
What are the key properties of 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one?
3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one has a molecular weight of 321.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 120873076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).