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

C19H21Cl2N3O2 — CID 34563260

IUPAC(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3nc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C19H21Cl2N3O2/c1-2-26-15-5-3-14(4-6-15)13-23-9-11-24(12-10-23)19(25)18-16(20)7-8-17(21)22-18/h3-8H,2,9-13H2,1H3
InChIKeyYYHCPDYCSJVPKF-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.75
Rot. Bonds5

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

(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 34563260) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID34563260
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3nc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C19H21Cl2N3O2/c1-2-26-15-5-3-14(4-6-15)13-23-9-11-24(12-10-23)19(25)18-16(20)7-8-17(21)22-18/h3-8H,2,9-13H2,1H3
InChIKeyYYHCPDYCSJVPKF-UHFFFAOYSA-N
XLogP3.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 39952378
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-methylsulfinylphenyl)methanone
CID 51278901
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
(3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 61052302
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 94575589
(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321
(3,6-dichloro-2-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51148520
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 78829498
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 34563464

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 34563260) is (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone is CCOc1ccc(CN2CCN(C(=O)c3nc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is YYHCPDYCSJVPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-2-26-15-5-3-14(4-6-15)13-23-9-11-24(12-10-23)19(25)18-16(20)7-8-17(21)22-18/h3-8H,2,9-13H2,1H3.
What are the key properties of (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone?
(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 394.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 34563260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).