ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate

C19H24BrN3O4 — CID 123422600

IUPACethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1ncc(C(C)(NC(=O)OC(C)(C)C)c2cccc(Br)c2)[nH]1
InChIInChI=1S/C19H24BrN3O4/c1-6-26-16(24)15-21-11-14(22-15)19(5,12-8-7-9-13(20)10-12)23-17(25)27-18(2,3)4/h7-11H,6H2,1-5H3,(H,21,22)(H,23,25)
InChIKeyQQFRRSOXNPDKFY-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.14
Rot. Bonds5

About ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate

ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate (PubChem CID 123422600) has the molecular formula C19H24BrN3O4 and a molecular weight of 438.32 g/mol. Its IUPAC name is ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate
PubChem CID123422600
Molecular FormulaC19H24BrN3O4
Molecular Weight438.32 g/mol
Exact Mass437.10
IUPAC Nameethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1ncc(C(C)(NC(=O)OC(C)(C)C)c2cccc(Br)c2)[nH]1
InChIInChI=1S/C19H24BrN3O4/c1-6-26-16(24)15-21-11-14(22-15)19(5,12-8-7-9-13(20)10-12)23-17(25)27-18(2,3)4/h7-11H,6H2,1-5H3,(H,21,22)(H,23,25)
InChIKeyQQFRRSOXNPDKFY-UHFFFAOYSA-N
XLogP4.14
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 66665702
tert-butyl N-[2-(3-bromophenyl)-1-(methoxyamino)propan-2-yl]carbamate
CID 87349015
ethyl 1-[(2R)-2-amino-2-(3-bromophenyl)propyl]imidazole-2-carboxylate
CID 67984527
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
CID 69174431
tert-butyl N-[1-[(3-bromobenzoyl)amino]-2-methylpropan-2-yl]carbamate
CID 110668964
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
tert-butyl N-[2-[2-[(3-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917313
ethyl 4-(3-bromophenyl)-4-hydroxypentanoate
CID 66324035
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate
CID 142256055

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate?
The IUPAC name of ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate (CID 123422600) is ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate?
The canonical SMILES for ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate is CCOC(=O)c1ncc(C(C)(NC(=O)OC(C)(C)C)c2cccc(Br)c2)[nH]1.
What is the InChIKey of ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate?
The InChIKey is QQFRRSOXNPDKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O4/c1-6-26-16(24)15-21-11-14(22-15)19(5,12-8-7-9-13(20)10-12)23-17(25)27-18(2,3)4/h7-11H,6H2,1-5H3,(H,21,22)(H,23,25).
What are the key properties of ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate?
ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate has a molecular weight of 438.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazole-2-carboxylate is sourced from PubChem (CID 123422600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).