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

C22H26ClN3O5 — CID 26199730

IUPAC[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C22H26ClN3O5/c1-15(2)14-31-21-19(23)12-16(13-20(21)30-3)22(27)25-10-8-24(9-11-25)17-4-6-18(7-5-17)26(28)29/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyRDOJPANVHRPARY-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.25
Rot. Bonds7

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

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 26199730) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID26199730
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C22H26ClN3O5/c1-15(2)14-31-21-19(23)12-16(13-20(21)30-3)22(27)25-10-8-24(9-11-25)17-4-6-18(7-5-17)26(28)29/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyRDOJPANVHRPARY-UHFFFAOYSA-N
XLogP4.25
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8922176
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 56777543
1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959678
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 26199730) is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(Cl)c1OCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is RDOJPANVHRPARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-15(2)14-31-21-19(23)12-16(13-20(21)30-3)22(27)25-10-8-24(9-11-25)17-4-6-18(7-5-17)26(28)29/h4-7,12-13,15H,8-11,14H2,1-3H3.
What are the key properties of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 447.92 g/mol, XLogP of 4.25, 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-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 26199730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).