tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate

C21H22N4O5 — CID 139271356

IUPACtert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
SMILESCN1C(=O)C(c2ccccc2)(c2cccc([N+](=O)[O-])c2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H22N4O5/c1-20(2,3)30-19(27)22-18-23-21(17(26)24(18)4,14-9-6-5-7-10-14)15-11-8-12-16(13-15)25(28)29/h5-13H,1-4H3,(H,22,23,27)
InChIKeyPKTWLAAXLHCNLZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate

tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate (PubChem CID 139271356) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
PubChem CID139271356
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nametert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
SMILESCN1C(=O)C(c2ccccc2)(c2cccc([N+](=O)[O-])c2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H22N4O5/c1-20(2,3)30-19(27)22-18-23-21(17(26)24(18)4,14-9-6-5-7-10-14)15-11-8-12-16(13-15)25(28)29/h5-13H,1-4H3,(H,22,23,27)
InChIKeyPKTWLAAXLHCNLZ-UHFFFAOYSA-N
XLogP3.19
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid
CID 135154372
tert-butyl N-[2-[3-[3-[(4S)-2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl]phenyl]phenyl]ethyl]carbamate
CID 89115760
tert-butyl (2R)-6-methyl-6-(3-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinane-3-carboxylate
CID 101004795
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CID 27662819
tert-butyl N-(3-nitroanilino)carbamate
CID 19085949
tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535
tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate
CID 67794620
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
CID 122397372
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202343
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
(6R)-2,3,5,5,6-pentamethyl-6-(3-nitrophenyl)pyrimidin-4-one
CID 58082851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate (CID 139271356) is tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate is CN1C(=O)C(c2ccccc2)(c2cccc([N+](=O)[O-])c2)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate?
The InChIKey is PKTWLAAXLHCNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-20(2,3)30-19(27)22-18-23-21(17(26)24(18)4,14-9-6-5-7-10-14)15-11-8-12-16(13-15)25(28)29/h5-13H,1-4H3,(H,22,23,27).
What are the key properties of tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate?
tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate has a molecular weight of 410.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate is sourced from PubChem (CID 139271356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).