4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one

C16H22Cl2N2O — CID 82138977

IUPAC4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CC(CN)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H22Cl2N2O/c1-11-4-6-20(7-5-11)16(21)9-13(10-19)12-2-3-14(17)15(18)8-12/h2-3,8,11,13H,4-7,9-10,19H2,1H3
InChIKeyBDLLMPUADCXORH-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.68
Rot. Bonds4

About 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one

4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 82138977) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one
PubChem CID82138977
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CC(CN)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H22Cl2N2O/c1-11-4-6-20(7-5-11)16(21)9-13(10-19)12-2-3-14(17)15(18)8-12/h2-3,8,11,13H,4-7,9-10,19H2,1H3
InChIKeyBDLLMPUADCXORH-UHFFFAOYSA-N
XLogP3.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
CID 82138960
4-amino-3-(4-ethoxyphenyl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 82138981
2-(3,4-dichlorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 55248238
2-(3,4-dichlorophenyl)-2-(2,4-dimethylpiperidin-1-yl)ethanamine
CID 62330318
4-amino-1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120593766
1-(3-aminobutanoyl)-N-(3,4-dichlorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119798327
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
4-[3-amino-2-(3,4-dichlorophenyl)propyl]benzoic acid
CID 82139713
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(3,4-dichlorophenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
CID 54881976
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131
4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
CID 118020850

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one (CID 82138977) is 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one is CC1CCN(C(=O)CC(CN)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is BDLLMPUADCXORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-11-4-6-20(7-5-11)16(21)9-13(10-19)12-2-3-14(17)15(18)8-12/h2-3,8,11,13H,4-7,9-10,19H2,1H3.
What are the key properties of 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one?
4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 329.27 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-dichlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 82138977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).