[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate

C32H37N3O2 — CID 42658907

IUPAC[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC2CCCCC2)cc1
InChIInChI=1S/C32H37N3O2/c1-3-4-6-11-24-16-18-25(19-17-24)32(36)37-28-15-10-9-14-27(28)30-31(33-26-12-7-5-8-13-26)35-21-20-23(2)22-29(35)34-30/h9-10,14-22,26,33H,3-8,11-13H2,1-2H3
InChIKeyPJSKOFKPCWQHAV-UHFFFAOYSA-N
MW495.67 g/mol
LogP8.01
Rot. Bonds9

About [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate

[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate (PubChem CID 42658907) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate
PubChem CID42658907
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC2CCCCC2)cc1
InChIInChI=1S/C32H37N3O2/c1-3-4-6-11-24-16-18-25(19-17-24)32(36)37-28-15-10-9-14-27(28)30-31(33-26-12-7-5-8-13-26)35-21-20-23(2)22-29(35)34-30/h9-10,14-22,26,33H,3-8,11-13H2,1-2H3
InChIKeyPJSKOFKPCWQHAV-UHFFFAOYSA-N
XLogP8.01
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-butylbenzoate
CID 42658953
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate
CID 3381982
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
N-cyclopentyl-2-(2,3-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine
CID 1139308
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] furan-2-carboxylate
CID 3916477
N-cyclohexyl-7-methyl-2-(2-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
CID 4217109
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate
CID 42743329
N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 24891788
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] cyclopentanecarboxylate
CID 3295389
N-cyclohexyl-7-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
CID 808952
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3904263
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3537498

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate?
The IUPAC name of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate (CID 42658907) is [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate.
What is the SMILES notation for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate?
The canonical SMILES for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC2CCCCC2)cc1.
What is the InChIKey of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate?
The InChIKey is PJSKOFKPCWQHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-3-4-6-11-24-16-18-25(19-17-24)32(36)37-28-15-10-9-14-27(28)30-31(33-26-12-7-5-8-13-26)35-21-20-23(2)22-29(35)34-30/h9-10,14-22,26,33H,3-8,11-13H2,1-2H3.
What are the key properties of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate?
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate has a molecular weight of 495.67 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate is sourced from PubChem (CID 42658907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).