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

C22H27N3O5 — CID 8922176

IUPAC[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCC(C)C
InChIInChI=1S/C22H27N3O5/c1-16(2)15-30-20-9-4-17(14-21(20)29-3)22(26)24-12-10-23(11-13-24)18-5-7-19(8-6-18)25(27)28/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyHGYJAVVZSLMPDD-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.60
Rot. Bonds7

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

[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 8922176) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID8922176
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCC(C)C
InChIInChI=1S/C22H27N3O5/c1-16(2)15-30-20-9-4-17(14-21(20)29-3)22(26)24-12-10-23(11-13-24)18-5-7-19(8-6-18)25(27)28/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyHGYJAVVZSLMPDD-UHFFFAOYSA-N
XLogP3.60
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.60
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-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199730
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
CID 55781175
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde
CID 13236301
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 8922176) is [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCC(C)C.
What is the InChIKey of [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is HGYJAVVZSLMPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-16(2)15-30-20-9-4-17(14-21(20)29-3)22(26)24-12-10-23(11-13-24)18-5-7-19(8-6-18)25(27)28/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 413.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 8922176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).