1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene

C23H30N2O4 — CID 174826855

IUPAC1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene
SMILESCN1CCNCC1.COc1cc2ccc3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C18H18O4.C5H12N2/c1-19-15-7-11-5-6-12-8-16(20-2)18(22-4)10-14(12)13(11)9-17(15)21-3;1-7-4-2-6-3-5-7/h5-10H,1-4H3;6H,2-5H2,1H3
InChIKeyDCVDYJKWUPRZIP-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.55
Rot. Bonds4

About 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene

1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene (PubChem CID 174826855) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene.

Molecular Properties

Compound Name1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene
PubChem CID174826855
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene
SMILESCN1CCNCC1.COc1cc2ccc3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C18H18O4.C5H12N2/c1-19-15-7-11-5-6-12-8-16(20-2)18(22-4)10-14(12)13(11)9-17(15)21-3;1-7-4-2-6-3-5-7/h5-10H,1-4H3;6H,2-5H2,1H3
InChIKeyDCVDYJKWUPRZIP-UHFFFAOYSA-N
XLogP3.55
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene?
The IUPAC name of 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene (CID 174826855) is 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene.
What is the SMILES notation for 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene?
The canonical SMILES for 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene is CN1CCNCC1.COc1cc2ccc3cc(OC)c(OC)cc3c2cc1OC.
What is the InChIKey of 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene?
The InChIKey is DCVDYJKWUPRZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C5H12N2/c1-19-15-7-11-5-6-12-8-16(20-2)18(22-4)10-14(12)13(11)9-17(15)21-3;1-7-4-2-6-3-5-7/h5-10H,1-4H3;6H,2-5H2,1H3.
What are the key properties of 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene?
1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene has a molecular weight of 398.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene is sourced from PubChem (CID 174826855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).