(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate

C23H20N4O4 — CID 16960740

IUPAC(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
SMILESCc1cccn2cc(COC(=O)c3ccc(NCc4ccccc4)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C23H20N4O4/c1-16-6-5-11-26-14-19(25-22(16)26)15-31-23(28)18-9-10-20(21(12-18)27(29)30)24-13-17-7-3-2-4-8-17/h2-12,14,24H,13,15H2,1H3
InChIKeyNIRMIUMUPABVOM-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.52
Rot. Bonds7

About (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate

(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate (PubChem CID 16960740) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
PubChem CID16960740
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
SMILESCc1cccn2cc(COC(=O)c3ccc(NCc4ccccc4)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C23H20N4O4/c1-16-6-5-11-26-14-19(25-22(16)26)15-31-23(28)18-9-10-20(21(12-18)27(29)30)24-13-17-7-3-2-4-8-17/h2-12,14,24H,13,15H2,1H3
InChIKeyNIRMIUMUPABVOM-UHFFFAOYSA-N
XLogP4.52
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate
CID 27187833
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 16960694
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 4884982
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133423043
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-hydroxy-N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-3-nitrobenzamide
CID 75504945
4-(imidazo[1,2-a]pyridin-2-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 17407046
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7837596
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 135730046

Frequently Asked Questions

What is the IUPAC name of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The IUPAC name of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate (CID 16960740) is (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate.
What is the SMILES notation for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The canonical SMILES for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate is Cc1cccn2cc(COC(=O)c3ccc(NCc4ccccc4)c([N+](=O)[O-])c3)nc12.
What is the InChIKey of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The InChIKey is NIRMIUMUPABVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-16-6-5-11-26-14-19(25-22(16)26)15-31-23(28)18-9-10-20(21(12-18)27(29)30)24-13-17-7-3-2-4-8-17/h2-12,14,24H,13,15H2,1H3.
What are the key properties of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate has a molecular weight of 416.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate is sourced from PubChem (CID 16960740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).