ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate

C24H36ClN3O3 — CID 59626983

IUPACethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cn2c1CCCCl
InChIInChI=1S/C24H36ClN3O3/c1-6-31-24(30)22-20(8-7-13-25)28-16-19(9-10-21(28)26-22)23(29)27(14-11-17(2)3)15-12-18(4)5/h9-10,16-18H,6-8,11-15H2,1-5H3
InChIKeyTYRIVZGPECNJOB-UHFFFAOYSA-N
MW450.02 g/mol
LogP5.22
Rot. Bonds12

About ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate

ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 59626983) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID59626983
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC Nameethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cn2c1CCCCl
InChIInChI=1S/C24H36ClN3O3/c1-6-31-24(30)22-20(8-7-13-25)28-16-19(9-10-21(28)26-22)23(29)27(14-11-17(2)3)15-12-18(4)5/h9-10,16-18H,6-8,11-15H2,1-5H3
InChIKeyTYRIVZGPECNJOB-UHFFFAOYSA-N
XLogP5.22
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.02
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 25199514
3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide
CID 143864111
ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate
CID 59626970
2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate
CID 25071521
ethyl 2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198414
ethyl 6-(1-ethoxyethenyl)-3-ethylsulfonylimidazo[1,2-a]pyridine-2-carboxylate
CID 165178177
N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylprop-1-ynyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 70897274
4-amino-N,N-bis(3-methylbutyl)benzamide;hydrochloride
CID 119672598
ethyl 3-bromo-6-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 5260614
3-amino-4-methyl-N,N-bis(3-methylbutyl)benzamide
CID 60939470
ethyl 3-amino-6-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 82055311
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate (CID 59626983) is ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cn2c1CCCCl.
What is the InChIKey of ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is TYRIVZGPECNJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O3/c1-6-31-24(30)22-20(8-7-13-25)28-16-19(9-10-21(28)26-22)23(29)27(14-11-17(2)3)15-12-18(4)5/h9-10,16-18H,6-8,11-15H2,1-5H3.
What are the key properties of ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 450.02 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis(3-methylbutyl)carbamoyl]-3-(3-chloropropyl)imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 59626983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).