3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine

C23H30ClN5O2 — CID 135335283

IUPAC3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)cc3n2)cc1Cl
InChIInChI=1S/C23H30ClN5O2/c1-27(2)8-4-12-31-21-15-22(30-3)19(24)14-18(21)20-16-29-9-5-17(13-23(29)26-20)28-10-6-25-7-11-28/h5,9,13-16,25H,4,6-8,10-12H2,1-3H3
InChIKeyKJLJDSHBXJRADR-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.40
Rot. Bonds8

About 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine

3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 135335283) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID135335283
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)cc3n2)cc1Cl
InChIInChI=1S/C23H30ClN5O2/c1-27(2)8-4-12-31-21-15-22(30-3)19(24)14-18(21)20-16-29-9-5-17(13-23(29)26-20)28-10-6-25-7-11-28/h5,9,13-16,25H,4,6-8,10-12H2,1-3H3
InChIKeyKJLJDSHBXJRADR-UHFFFAOYSA-N
XLogP3.40
TPSA54.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine (CID 135335283) is 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine is COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)cc3n2)cc1Cl.
What is the InChIKey of 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is KJLJDSHBXJRADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-27(2)8-4-12-31-21-15-22(30-3)19(24)14-18(21)20-16-29-9-5-17(13-23(29)26-20)28-10-6-25-7-11-28/h5,9,13-16,25H,4,6-8,10-12H2,1-3H3.
What are the key properties of 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 443.98 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 135335283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).