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

C30H25N3O2 — CID 4637314

IUPAC[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
SMILESCc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)C=Cc4ccccc4)c3)nc2c1
InChIInChI=1S/C30H25N3O2/c1-22-17-18-33-27(19-22)32-29(30(33)31-21-24-11-6-3-7-12-24)25-13-8-14-26(20-25)35-28(34)16-15-23-9-4-2-5-10-23/h2-20,31H,21H2,1H3
InChIKeyMTOXSJNFQJLVPI-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.54
Rot. Bonds7

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

[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate (PubChem CID 4637314) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
PubChem CID4637314
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
SMILESCc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)C=Cc4ccccc4)c3)nc2c1
InChIInChI=1S/C30H25N3O2/c1-22-17-18-33-27(19-22)32-29(30(33)31-21-24-11-6-3-7-12-24)25-13-8-14-26(20-25)35-28(34)16-15-23-9-4-2-5-10-23/h2-20,31H,21H2,1H3
InChIKeyMTOXSJNFQJLVPI-UHFFFAOYSA-N
XLogP6.54
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6050171
[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] 3,5,5-trimethylhexanoate
CID 42743438
[3-[3-[(2-ethoxy-2-oxoethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylacetate
CID 42742883
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6279426
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] benzoate
CID 3593940
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
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3976896
2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenol
CID 809543
N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-phenoxyacetamide
CID 3351755

Frequently Asked Questions

What is the IUPAC name of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate (CID 4637314) is [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate is Cc1ccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)C=Cc4ccccc4)c3)nc2c1.
What is the InChIKey of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is MTOXSJNFQJLVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-22-17-18-33-27(19-22)32-29(30(33)31-21-24-11-6-3-7-12-24)25-13-8-14-26(20-25)35-28(34)16-15-23-9-4-2-5-10-23/h2-20,31H,21H2,1H3.
What are the key properties of [3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate?
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 459.55 g/mol, XLogP of 6.54, 7 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-phenylprop-2-enoate is sourced from PubChem (CID 4637314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).