[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate

C30H35N3O2 — CID 42743438

IUPAC[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate
SMILESCc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)CC(C)CC(C)(C)C)c3)nc2c1
InChIInChI=1S/C30H35N3O2/c1-21-14-15-33-26(16-21)32-28(29(33)31-20-23-10-7-6-8-11-23)24-12-9-13-25(18-24)35-27(34)17-22(2)19-30(3,4)5/h6-16,18,22,31H,17,19-20H2,1-5H3
InChIKeyPWAOKSWTYHXOLC-UHFFFAOYSA-N
MW469.63 g/mol
LogP7.29
Rot. Bonds8

About [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate (PubChem CID 42743438) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate
PubChem CID42743438
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate
SMILESCc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)CC(C)CC(C)(C)C)c3)nc2c1
InChIInChI=1S/C30H35N3O2/c1-21-14-15-33-26(16-21)32-28(29(33)31-20-23-10-7-6-8-11-23)24-12-9-13-25(18-24)35-27(34)17-22(2)19-30(3,4)5/h6-16,18,22,31H,17,19-20H2,1-5H3
InChIKeyPWAOKSWTYHXOLC-UHFFFAOYSA-N
XLogP7.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate
CID 3931184
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate
CID 42743439
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
CID 4637314
(3R)-3,5,5-trimethyl-N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)hexanamide
CID 93016849
[3-[3-[(2-ethoxy-2-oxoethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylacetate
CID 42742883
3,5,5-trimethyl-N-[7-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]hexanamide
CID 42694073
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate
CID 3899423
[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate
CID 73426539
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
CID 3276136
4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate
CID 4990255
ethyl 2-[(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 808590

Frequently Asked Questions

What is the IUPAC name of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate?
The IUPAC name of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate (CID 42743438) is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate is Cc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)CC(C)CC(C)(C)C)c3)nc2c1.
What is the InChIKey of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate?
The InChIKey is PWAOKSWTYHXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-21-14-15-33-26(16-21)32-28(29(33)31-20-23-10-7-6-8-11-23)24-12-9-13-25(18-24)35-27(34)17-22(2)19-30(3,4)5/h6-16,18,22,31H,17,19-20H2,1-5H3.
What are the key properties of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate?
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate has a molecular weight of 469.63 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 42743438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).