1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride

C19H31Cl3N2O — CID 3031041

IUPAC1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride
SMILESCCC(=O)C1(c2ccc(Cl)cc2)CCN(CCCN(C)C)CC1.Cl.Cl
InChIInChI=1S/C19H29ClN2O.2ClH/c1-4-18(23)19(16-6-8-17(20)9-7-16)10-14-22(15-11-19)13-5-12-21(2)3;;/h6-9H,4-5,10-15H2,1-3H3;2*1H
InChIKeyKOCXZPJCGMCCCW-UHFFFAOYSA-N
MW409.83 g/mol
LogP4.45
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride

1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride (PubChem CID 3031041) has the molecular formula C19H31Cl3N2O and a molecular weight of 409.83 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride
PubChem CID3031041
Molecular FormulaC19H31Cl3N2O
Molecular Weight409.83 g/mol
Exact Mass408.15
IUPAC Name1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride
SMILESCCC(=O)C1(c2ccc(Cl)cc2)CCN(CCCN(C)C)CC1.Cl.Cl
InChIInChI=1S/C19H29ClN2O.2ClH/c1-4-18(23)19(16-6-8-17(20)9-7-16)10-14-22(15-11-19)13-5-12-21(2)3;;/h6-9H,4-5,10-15H2,1-3H3;2*1H
InChIKeyKOCXZPJCGMCCCW-UHFFFAOYSA-N
XLogP4.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride (CID 3031041) is 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride is CCC(=O)C1(c2ccc(Cl)cc2)CCN(CCCN(C)C)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride?
The InChIKey is KOCXZPJCGMCCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O.2ClH/c1-4-18(23)19(16-6-8-17(20)9-7-16)10-14-22(15-11-19)13-5-12-21(2)3;;/h6-9H,4-5,10-15H2,1-3H3;2*1H.
What are the key properties of 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride?
1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride has a molecular weight of 409.83 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]piperidin-4-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 3031041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).