[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

C19H19Cl2N3O4 — CID 19327568

IUPAC[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19Cl2N3O4/c1-28-18-6-5-13(11-17(18)24(26)27)19(25)23-9-7-22(8-10-23)12-14-15(20)3-2-4-16(14)21/h2-6,11H,7-10,12H2,1H3
InChIKeyBTJWARLAFGTNLU-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.87
Rot. Bonds5

About [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 19327568) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID19327568
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19Cl2N3O4/c1-28-18-6-5-13(11-17(18)24(26)27)19(25)23-9-7-22(8-10-23)12-14-15(20)3-2-4-16(14)21/h2-6,11H,7-10,12H2,1H3
InChIKeyBTJWARLAFGTNLU-UHFFFAOYSA-N
XLogP3.87
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55564135
(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226700
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055
4-hydroxy-1-(4-methoxy-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119251933
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 19327568) is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is BTJWARLAFGTNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-28-18-6-5-13(11-17(18)24(26)27)19(25)23-9-7-22(8-10-23)12-14-15(20)3-2-4-16(14)21/h2-6,11H,7-10,12H2,1H3.
What are the key properties of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 424.28 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 19327568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).