tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate

C17H21ClN4O4 — CID 59151723

IUPACtert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(CNC(=O)OC(C)(C)C)[nH]c2Cl)cc1
InChIInChI=1S/C17H21ClN4O4/c1-17(2,3)26-15(23)19-9-12-21-13(14(18)22-12)10-5-7-11(8-6-10)20-16(24)25-4/h5-8H,9H2,1-4H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyJRUGLYVBQUUGOL-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate

tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 59151723) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
PubChem CID59151723
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Nametert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(CNC(=O)OC(C)(C)C)[nH]c2Cl)cc1
InChIInChI=1S/C17H21ClN4O4/c1-17(2,3)26-15(23)19-9-12-21-13(14(18)22-12)10-5-7-11(8-6-10)20-16(24)25-4/h5-8H,9H2,1-4H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyJRUGLYVBQUUGOL-UHFFFAOYSA-N
XLogP3.93
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201508
tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate
CID 66938799
tert-butyl N-[(1S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 66938572
tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 71873191
benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76693908
[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 141211064
tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
CID 66938490
ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate
CID 66938704
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
CID 123251841
tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 102970557
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate (CID 59151723) is tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate is COC(=O)Nc1ccc(-c2nc(CNC(=O)OC(C)(C)C)[nH]c2Cl)cc1.
What is the InChIKey of tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is JRUGLYVBQUUGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-17(2,3)26-15(23)19-9-12-21-13(14(18)22-12)10-5-7-11(8-6-10)20-16(24)25-4/h5-8H,9H2,1-4H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 380.83 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 59151723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).