[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate

C28H31N3O2 — CID 4253763

IUPAC[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1cccc(-c2nc3c(C)cccn3c2NCc2ccccc2)c1
InChIInChI=1S/C28H31N3O2/c1-3-4-5-9-17-25(32)33-24-16-10-15-23(19-24)26-28(29-20-22-13-7-6-8-14-22)31-18-11-12-21(2)27(31)30-26/h6-8,10-16,18-19,29H,3-5,9,17,20H2,1-2H3
InChIKeyRQXDYZVJKYVLME-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.80
Rot. Bonds10

About [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate

[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate (PubChem CID 4253763) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate.

Molecular Properties

Compound Name[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate
PubChem CID4253763
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1cccc(-c2nc3c(C)cccn3c2NCc2ccccc2)c1
InChIInChI=1S/C28H31N3O2/c1-3-4-5-9-17-25(32)33-24-16-10-15-23(19-24)26-28(29-20-22-13-7-6-8-14-22)31-18-11-12-21(2)27(31)30-26/h6-8,10-16,18-19,29H,3-5,9,17,20H2,1-2H3
InChIKeyRQXDYZVJKYVLME-UHFFFAOYSA-N
XLogP6.80
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.80
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

4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate
CID 4990255
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate
CID 4683603
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-phenylbenzoate
CID 42743727
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate
CID 3899423
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6050171
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylmethoxyacetate
CID 3997505
N-benzyl-8-methyl-2-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 808812
[3-[3-[(2-ethoxy-2-oxoethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylacetate
CID 42742883
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate
CID 42743439
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate
CID 3997507
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
CID 4637314
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate
CID 42743438

Frequently Asked Questions

What is the IUPAC name of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate?
The IUPAC name of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate (CID 4253763) is [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate.
What is the SMILES notation for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate?
The canonical SMILES for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate is CCCCCCC(=O)Oc1cccc(-c2nc3c(C)cccn3c2NCc2ccccc2)c1.
What is the InChIKey of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate?
The InChIKey is RQXDYZVJKYVLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-4-5-9-17-25(32)33-24-16-10-15-23(19-24)26-28(29-20-22-13-7-6-8-14-22)31-18-11-12-21(2)27(31)30-26/h6-8,10-16,18-19,29H,3-5,9,17,20H2,1-2H3.
What are the key properties of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate?
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate has a molecular weight of 441.58 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate is sourced from PubChem (CID 4253763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).