(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

C21H23Cl2N3O5 — CID 26660199

IUPAC(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C21H23Cl2N3O5/c1-3-10-31-20-16(23)11-14(12-19(20)30-2)21(27)25-8-6-24(7-9-25)17-5-4-15(22)13-18(17)26(28)29/h4-5,11-13H,3,6-10H2,1-2H3
InChIKeyOQXQYIVAPOCXIE-UHFFFAOYSA-N
MW468.34 g/mol
LogP4.66
Rot. Bonds7

About (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 26660199) has the molecular formula C21H23Cl2N3O5 and a molecular weight of 468.34 g/mol. Its IUPAC name is (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID26660199
Molecular FormulaC21H23Cl2N3O5
Molecular Weight468.34 g/mol
Exact Mass467.10
IUPAC Name(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C21H23Cl2N3O5/c1-3-10-31-20-16(23)11-14(12-19(20)30-2)21(27)25-8-6-24(7-9-25)17-5-4-15(22)13-18(17)26(28)29/h4-5,11-13H,3,6-10H2,1-2H3
InChIKeyOQXQYIVAPOCXIE-UHFFFAOYSA-N
XLogP4.66
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.66
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
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
(3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone
CID 3287739
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 55342942
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18848584
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199730
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (CID 26660199) is (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is CCCOc1c(Cl)cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1OC.
What is the InChIKey of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is OQXQYIVAPOCXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O5/c1-3-10-31-20-16(23)11-14(12-19(20)30-2)21(27)25-8-6-24(7-9-25)17-5-4-15(22)13-18(17)26(28)29/h4-5,11-13H,3,6-10H2,1-2H3.
What are the key properties of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 468.34 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 26660199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).