4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate

C27H27N3O4 — CID 4990255

IUPAC4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)Oc1cccc(-c2nc3c(C)cccn3c2NCc2ccccc2)c1
InChIInChI=1S/C27H27N3O4/c1-3-33-23(31)14-15-24(32)34-22-13-7-12-21(17-22)25-27(28-18-20-10-5-4-6-11-20)30-16-8-9-19(2)26(30)29-25/h4-13,16-17,28H,3,14-15,18H2,1-2H3
InChIKeyRHGCIMUPVHACQS-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.17
Rot. Bonds9

About 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate

4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate (PubChem CID 4990255) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate
PubChem CID4990255
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)Oc1cccc(-c2nc3c(C)cccn3c2NCc2ccccc2)c1
InChIInChI=1S/C27H27N3O4/c1-3-33-23(31)14-15-24(32)34-22-13-7-12-21(17-22)25-27(28-18-20-10-5-4-6-11-20)30-16-8-9-19(2)26(30)29-25/h4-13,16-17,28H,3,14-15,18H2,1-2H3
InChIKeyRHGCIMUPVHACQS-UHFFFAOYSA-N
XLogP5.17
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate with MolForge

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Related Compounds

[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate
CID 4253763
[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] 2-thiophen-2-ylacetate
CID 4683603
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6050171
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-phenylbenzoate
CID 42743727
[3-[3-[(2-ethoxy-2-oxoethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylacetate
CID 42742883
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate
CID 42743732
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylmethoxyacetate
CID 3997505
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
CID 3994721
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
CID 4637314
N-benzyl-8-methyl-2-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 808812
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate
CID 3931184

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate (CID 4990255) is 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)Oc1cccc(-c2nc3c(C)cccn3c2NCc2ccccc2)c1.
What is the InChIKey of 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate?
The InChIKey is RHGCIMUPVHACQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-33-23(31)14-15-24(32)34-22-13-7-12-21(17-22)25-27(28-18-20-10-5-4-6-11-20)30-16-8-9-19(2)26(30)29-25/h4-13,16-17,28H,3,14-15,18H2,1-2H3.
What are the key properties of 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate?
4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate has a molecular weight of 457.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate is sourced from PubChem (CID 4990255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).