(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

C21H26Cl2N4O — CID 10550097

IUPAC(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H26Cl2N4O/c1-26(2)20-5-3-4-17(25-20)14-24-13-15-8-10-27(11-9-15)21(28)16-6-7-18(22)19(23)12-16/h3-7,12,15,24H,8-11,13-14H2,1-2H3
InChIKeySCPDBFOEQCPCKE-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.10
Rot. Bonds6

About (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10550097) has the molecular formula C21H26Cl2N4O and a molecular weight of 421.37 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10550097
Molecular FormulaC21H26Cl2N4O
Molecular Weight421.37 g/mol
Exact Mass420.15
IUPAC Name(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H26Cl2N4O/c1-26(2)20-5-3-4-17(25-20)14-24-13-15-8-10-27(11-9-15)21(28)16-6-7-18(22)19(23)12-16/h3-7,12,15,24H,8-11,13-14H2,1-2H3
InChIKeySCPDBFOEQCPCKE-UHFFFAOYSA-N
XLogP4.10
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (CID 10550097) is (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is CN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is SCPDBFOEQCPCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O/c1-26(2)20-5-3-4-17(25-20)14-24-13-15-8-10-27(11-9-15)21(28)16-6-7-18(22)19(23)12-16/h3-7,12,15,24H,8-11,13-14H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 421.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10550097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).