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

C16H23Cl3N2O2 — CID 119801036

IUPAC3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.Cl
InChIInChI=1S/C16H22Cl2N2O2.ClH/c1-11(19)6-16(21)20-4-2-12(3-5-20)10-22-15-8-13(17)7-14(18)9-15;/h7-9,11-12H,2-6,10,19H2,1H3;1H
InChIKeyZFJGJHJVPXJVEU-UHFFFAOYSA-N
MW381.73 g/mol
LogP3.77
Rot. Bonds5

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

3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119801036) has the molecular formula C16H23Cl3N2O2 and a molecular weight of 381.73 g/mol. Its IUPAC name is 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119801036
Molecular FormulaC16H23Cl3N2O2
Molecular Weight381.73 g/mol
Exact Mass380.08
IUPAC Name3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.Cl
InChIInChI=1S/C16H22Cl2N2O2.ClH/c1-11(19)6-16(21)20-4-2-12(3-5-20)10-22-15-8-13(17)7-14(18)9-15;/h7-9,11-12H,2-6,10,19H2,1H3;1H
InChIKeyZFJGJHJVPXJVEU-UHFFFAOYSA-N
XLogP3.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 119333509
4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one
CID 120593194
2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119333514
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120501507
3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119751577
1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 119801029
3-amino-1-[4-(methoxymethyl)piperidin-1-yl]butan-1-one
CID 63979201
4-[(3,5-dichlorophenoxy)methyl]-N-(oxan-4-yl)piperidine-1-carboxamide
CID 126766845
4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166345576
1-[3-chloro-5-(cyclopropylmethoxy)phenyl]ethanone
CID 84689444
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 119767330

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride (CID 119801036) is 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is ZFJGJHJVPXJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2.ClH/c1-11(19)6-16(21)20-4-2-12(3-5-20)10-22-15-8-13(17)7-14(18)9-15;/h7-9,11-12H,2-6,10,19H2,1H3;1H.
What are the key properties of 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 381.73 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119801036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).