4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one

C17H24Cl2N2O3 — CID 120593194

IUPAC4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H24Cl2N2O3/c1-23-16(10-20)9-17(22)21-4-2-12(3-5-21)11-24-15-7-13(18)6-14(19)8-15/h6-8,12,16H,2-5,9-11,20H2,1H3
InChIKeyTXOFFKZGPBGSDL-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.97
Rot. Bonds7

About 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one

4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one (PubChem CID 120593194) has the molecular formula C17H24Cl2N2O3 and a molecular weight of 375.30 g/mol. Its IUPAC name is 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one
PubChem CID120593194
Molecular FormulaC17H24Cl2N2O3
Molecular Weight375.30 g/mol
Exact Mass374.12
IUPAC Name4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H24Cl2N2O3/c1-23-16(10-20)9-17(22)21-4-2-12(3-5-21)11-24-15-7-13(18)6-14(19)8-15/h6-8,12,16H,2-5,9-11,20H2,1H3
InChIKeyTXOFFKZGPBGSDL-UHFFFAOYSA-N
XLogP2.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one with MolForge

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Related Compounds

3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119801036
2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119333514
(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 119333509
1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 119801029
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120501507
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 103155298
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 103156847
4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120592110
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120595485
4-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 103155063
4-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120592458
3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119751577

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one (CID 120593194) is 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one is COC(CN)CC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one?
The InChIKey is TXOFFKZGPBGSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O3/c1-23-16(10-20)9-17(22)21-4-2-12(3-5-21)11-24-15-7-13(18)6-14(19)8-15/h6-8,12,16H,2-5,9-11,20H2,1H3.
What are the key properties of 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one?
4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 375.30 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 120593194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).