[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone

C20H22ClN3O5 — CID 27808445

IUPAC[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)ccc1OC
InChIInChI=1S/C20H22ClN3O5/c1-3-29-19-12-14(4-7-18(19)28-2)20(25)23-10-8-22(9-11-23)16-6-5-15(21)13-17(16)24(26)27/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyFNNDPAKKHGMOEZ-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.62
Rot. Bonds6

About [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone (PubChem CID 27808445) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
PubChem CID27808445
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)ccc1OC
InChIInChI=1S/C20H22ClN3O5/c1-3-29-19-12-14(4-7-18(19)28-2)20(25)23-10-8-22(9-11-23)16-6-5-15(21)13-17(16)24(26)27/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyFNNDPAKKHGMOEZ-UHFFFAOYSA-N
XLogP3.62
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808339
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 26660199
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
(3-bromo-4-ethoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 23100243
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808577
N,N-diethyl-4-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546009
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone (CID 27808445) is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone is CCOc1cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)ccc1OC.
What is the InChIKey of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone?
The InChIKey is FNNDPAKKHGMOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-3-29-19-12-14(4-7-18(19)28-2)20(25)23-10-8-22(9-11-23)16-6-5-15(21)13-17(16)24(26)27/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone?
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone has a molecular weight of 419.87 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 27808445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).