3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine

C31H30Cl2N4O2 — CID 52945024

IUPAC3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cnc5cnccn45)cc3C)cc2)c(Cl)c1
InChIInChI=1S/C31H30Cl2N4O2/c1-20-13-27(32)31(28(33)14-20)39-12-11-38-25-6-3-22(4-7-25)16-24(17-34)26-8-5-23(15-21(26)2)29-18-36-30-19-35-9-10-37(29)30/h3-10,13-15,18-19,24H,11-12,16-17,34H2,1-2H3
InChIKeyKJVIYDPVYSPYOA-UHFFFAOYSA-N
MW561.51 g/mol
LogP7.06
Rot. Bonds10

About 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine (PubChem CID 52945024) has the molecular formula C31H30Cl2N4O2 and a molecular weight of 561.51 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine
PubChem CID52945024
Molecular FormulaC31H30Cl2N4O2
Molecular Weight561.51 g/mol
Exact Mass560.17
IUPAC Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cnc5cnccn45)cc3C)cc2)c(Cl)c1
InChIInChI=1S/C31H30Cl2N4O2/c1-20-13-27(32)31(28(33)14-20)39-12-11-38-25-6-3-22(4-7-25)16-24(17-34)26-8-5-23(15-21(26)2)29-18-36-30-19-35-9-10-37(29)30/h3-10,13-15,18-19,24H,11-12,16-17,34H2,1-2H3
InChIKeyKJVIYDPVYSPYOA-UHFFFAOYSA-N
XLogP7.06
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine?
The IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine (CID 52945024) is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine?
The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine is Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cnc5cnccn45)cc3C)cc2)c(Cl)c1.
What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine?
The InChIKey is KJVIYDPVYSPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O2/c1-20-13-27(32)31(28(33)14-20)39-12-11-38-25-6-3-22(4-7-25)16-24(17-34)26-8-5-23(15-21(26)2)29-18-36-30-19-35-9-10-37(29)30/h3-10,13-15,18-19,24H,11-12,16-17,34H2,1-2H3.
What are the key properties of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine?
3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine has a molecular weight of 561.51 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-(4-imidazo[1,2-a]pyrazin-3-yl-2-methylphenyl)propan-1-amine is sourced from PubChem (CID 52945024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).