methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate

C21H22N4O4 — CID 155556783

IUPACmethyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate
SMILESCCCCNC(=O)c1c(NC(=O)c2ccc(C(=O)OC)cc2)nc2ccccn12
InChIInChI=1S/C21H22N4O4/c1-3-4-12-22-20(27)17-18(23-16-7-5-6-13-25(16)17)24-19(26)14-8-10-15(11-9-14)21(28)29-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,27)(H,24,26)
InChIKeySFIKVOKMSKILMD-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.90
Rot. Bonds7

About methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate

methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate (PubChem CID 155556783) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate
PubChem CID155556783
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namemethyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate
SMILESCCCCNC(=O)c1c(NC(=O)c2ccc(C(=O)OC)cc2)nc2ccccn12
InChIInChI=1S/C21H22N4O4/c1-3-4-12-22-20(27)17-18(23-16-7-5-6-13-25(16)17)24-19(26)14-8-10-15(11-9-14)21(28)29-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,27)(H,24,26)
InChIKeySFIKVOKMSKILMD-UHFFFAOYSA-N
XLogP2.90
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
Zolpidem carboxylic acid
CID 11966044
Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
Imidazo(1,2-a)pyridine-6-carboxylic acid, 3-(2-(dimethylamino)-2-oxoethyl)-2-(4-methylphenyl)-
CID 13691338
[2-(4-Methylphenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 3529980
Imidazo[1,2-a]pyridine-6-carboxylic acid, 2-(3-aminophenyl)-, methyl ester
CID 3845864
2,7-Dimethyl-3-{[(4-methylbenzoyl)oxy]ethanimidoyl}imidazo[1,2-a]pyridine
CID 5524230
N-[3-(cyclopropylcarbamoyl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 9360968
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
Methyl 3-[2-(dipropylamino)-2-oxoethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 10739343

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate (CID 155556783) is methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate is CCCCNC(=O)c1c(NC(=O)c2ccc(C(=O)OC)cc2)nc2ccccn12.
What is the InChIKey of methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate?
The InChIKey is SFIKVOKMSKILMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-4-12-22-20(27)17-18(23-16-7-5-6-13-25(16)17)24-19(26)14-8-10-15(11-9-14)21(28)29-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,27)(H,24,26).
What are the key properties of methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate?
methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate has a molecular weight of 394.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(butylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 155556783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).