1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine

C23H31N3O4 — CID 170863483

IUPAC1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
SMILESCOc1ccc(CCCN2CCN(C)CC2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C23H31N3O4/c1-18-15-21(7-8-22(18)26(27)28)30-17-20-16-19(6-9-23(20)29-3)5-4-10-25-13-11-24(2)12-14-25/h6-9,15-16H,4-5,10-14,17H2,1-3H3
InChIKeyQSTZWQMJWPTNMG-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.67
Rot. Bonds9

About 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine

1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine (PubChem CID 170863483) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
PubChem CID170863483
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
SMILESCOc1ccc(CCCN2CCN(C)CC2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C23H31N3O4/c1-18-15-21(7-8-22(18)26(27)28)30-17-20-16-19(6-9-23(20)29-3)5-4-10-25-13-11-24(2)12-14-25/h6-9,15-16H,4-5,10-14,17H2,1-3H3
InChIKeyQSTZWQMJWPTNMG-UHFFFAOYSA-N
XLogP3.67
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.67
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

1-[3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863549
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
1-[3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863622
1-[3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863546
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
CID 170863657
4-[3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]propyl]morpholine
CID 170870228
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
1-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862265
N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 6874430

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine (CID 170863483) is 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine is COc1ccc(CCCN2CCN(C)CC2)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine?
The InChIKey is QSTZWQMJWPTNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-18-15-21(7-8-22(18)26(27)28)30-17-20-16-19(6-9-23(20)29-3)5-4-10-25-13-11-24(2)12-14-25/h6-9,15-16H,4-5,10-14,17H2,1-3H3.
What are the key properties of 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine?
1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine has a molecular weight of 413.52 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine is sourced from PubChem (CID 170863483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).