(3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone

C22H27Cl2N3O — CID 10598204

IUPAC(3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C22H27Cl2N3O/c1-26(2)19-5-3-4-17(12-19)15-25-14-16-8-10-27(11-9-16)22(28)18-6-7-20(23)21(24)13-18/h3-7,12-13,16,25H,8-11,14-15H2,1-2H3
InChIKeyKBRZXLFQJAJDSJ-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.70
Rot. Bonds6

About (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10598204) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10598204
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name(3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C22H27Cl2N3O/c1-26(2)19-5-3-4-17(12-19)15-25-14-16-8-10-27(11-9-16)22(28)18-6-7-20(23)21(24)13-18/h3-7,12-13,16,25H,8-11,14-15H2,1-2H3
InChIKeyKBRZXLFQJAJDSJ-UHFFFAOYSA-N
XLogP4.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone (CID 10598204) is (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone is CN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is KBRZXLFQJAJDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O/c1-26(2)19-5-3-4-17(12-19)15-25-14-16-8-10-27(11-9-16)22(28)18-6-7-20(23)21(24)13-18/h3-7,12-13,16,25H,8-11,14-15H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 420.38 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[[[3-(dimethylamino)phenyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10598204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).