[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate

C24H28ClN3O3 — CID 42743741

IUPAC[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate
SMILESCOc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC(=O)CCCCl
InChIInChI=1S/C24H28ClN3O3/c1-30-20-16-17(12-13-19(20)31-22(29)11-7-14-25)23-24(26-18-8-3-2-4-9-18)28-15-6-5-10-21(28)27-23/h5-6,10,12-13,15-16,18,26H,2-4,7-9,11,14H2,1H3
InChIKeyBKIMSESHFFJYLG-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.68
Rot. Bonds8

About [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate

[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate (PubChem CID 42743741) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate.

Molecular Properties

Compound Name[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate
PubChem CID42743741
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate
SMILESCOc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC(=O)CCCCl
InChIInChI=1S/C24H28ClN3O3/c1-30-20-16-17(12-13-19(20)31-22(29)11-7-14-25)23-24(26-18-8-3-2-4-9-18)28-15-6-5-10-21(28)27-23/h5-6,10,12-13,15-16,18,26H,2-4,7-9,11,14H2,1H3
InChIKeyBKIMSESHFFJYLG-UHFFFAOYSA-N
XLogP5.68
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3537498
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3536358
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 3-methoxybenzoate
CID 3349972
4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol
CID 861991
N-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]cyclohexanecarboxamide
CID 42693768
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 42743325
N-cyclohexyl-2-[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]imidazo[1,2-a]pyridin-3-amine
CID 139222504
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] furan-2-carboxylate
CID 3916477
6-chloro-N-cyclohexyl-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 3488126
N-cyclopentyl-2-(3,4-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 162650595
4-[3-(cyclopentylamino)imidazo[1,2-a]pyridin-2-yl]phenol
CID 861692
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate
CID 3381982

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate?
The IUPAC name of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate (CID 42743741) is [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate.
What is the SMILES notation for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate?
The canonical SMILES for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate is COc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC(=O)CCCCl.
What is the InChIKey of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate?
The InChIKey is BKIMSESHFFJYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-30-20-16-17(12-13-19(20)31-22(29)11-7-14-25)23-24(26-18-8-3-2-4-9-18)28-15-6-5-10-21(28)27-23/h5-6,10,12-13,15-16,18,26H,2-4,7-9,11,14H2,1H3.
What are the key properties of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate?
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate has a molecular weight of 441.96 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate is sourced from PubChem (CID 42743741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).