(3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone

C19H21Cl2N3O3 — CID 39952378

IUPAC(3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3nc(Cl)ccc3Cl)CC2)cc1OC
InChIInChI=1S/C19H21Cl2N3O3/c1-26-15-5-3-13(11-16(15)27-2)12-23-7-9-24(10-8-23)19(25)18-14(20)4-6-17(21)22-18/h3-6,11H,7-10,12H2,1-2H3
InChIKeyLWXSYSAGRHNSSY-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.36
Rot. Bonds5

About (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone

(3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 39952378) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID39952378
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name(3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3nc(Cl)ccc3Cl)CC2)cc1OC
InChIInChI=1S/C19H21Cl2N3O3/c1-26-15-5-3-13(11-16(15)27-2)12-23-7-9-24(10-8-23)19(25)18-14(20)4-6-17(21)22-18/h3-6,11H,7-10,12H2,1-2H3
InChIKeyLWXSYSAGRHNSSY-UHFFFAOYSA-N
XLogP3.36
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 34563260
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31332821
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 31331971
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670
(1-benzylpyrazol-4-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9474985
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
[1-(3-chlorophenyl)pyrazol-3-yl]-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55929086

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 39952378) is (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3nc(Cl)ccc3Cl)CC2)cc1OC.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is LWXSYSAGRHNSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c1-26-15-5-3-13(11-16(15)27-2)12-23-7-9-24(10-8-23)19(25)18-14(20)4-6-17(21)22-18/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
(3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 410.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 39952378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).