tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate

C49H61N9O11 — CID 158490552

IUPACtert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
SMILESCCC1CCN(C(=O)OC(C)(C)C)CC1.CN(C(=O)n1cnc(-c2cccc([N+](=O)[O-])c2)c1)C1CCN(C(=O)OC(C)(C)C)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H27N5O5.C16H11N3O4.C12H23NO2/c1-21(2,3)31-20(28)24-10-8-16(9-11-24)23(4)19(27)25-13-18(22-14-25)15-6-5-7-17(12-15)26(29)30;20-16(23-14-7-2-1-3-8-14)18-10-15(17-11-18)12-5-4-6-13(9-12)19(21)22;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4/h5-7,12-14,16H,8-11H2,1-4H3;1-11H;10H,5-9H2,1-4H3
InChIKeyHIQHSYPZAYMXJS-UHFFFAOYSA-N
MW952.08 g/mol
LogP10.31
Rot. Bonds7

About tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate

tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate (PubChem CID 158490552) has the molecular formula C49H61N9O11 and a molecular weight of 952.08 g/mol. Its IUPAC name is tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
PubChem CID158490552
Molecular FormulaC49H61N9O11
Molecular Weight952.08 g/mol
Exact Mass951.45
IUPAC Nametert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
SMILESCCC1CCN(C(=O)OC(C)(C)C)CC1.CN(C(=O)n1cnc(-c2cccc([N+](=O)[O-])c2)c1)C1CCN(C(=O)OC(C)(C)C)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H27N5O5.C16H11N3O4.C12H23NO2/c1-21(2,3)31-20(28)24-10-8-16(9-11-24)23(4)19(27)25-13-18(22-14-25)15-6-5-7-17(12-15)26(29)30;20-16(23-14-7-2-1-3-8-14)18-10-15(17-11-18)12-5-4-6-13(9-12)19(21)22;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4/h5-7,12-14,16H,8-11H2,1-4H3;1-11H;10H,5-9H2,1-4H3
InChIKeyHIQHSYPZAYMXJS-UHFFFAOYSA-N
XLogP10.31
TPSA227.61 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.08
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

Tert-butyl 4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
CID 18536616
Tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 18536623
Tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 18536642
Tert-butyl 4-(4-fluorophenyl)-2-piperidin-1-yl-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazole-1-carboxylate
CID 69944823
Tert-butyl 4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]-2-piperidin-1-ylimidazole-1-carboxylate
CID 70010669
(4-nitrophenyl) 4-[[[(2R)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 90459133
(4-nitrophenyl) 4-[(R)-[[(2S)-2-acetyloxypropanoyl]-[[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 90459135
Tert-butyl 4-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 155352427
(4-Nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
CID 56836347
N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide
CID 66682409
Phenyl 4-[methyl-(4-pyridin-4-ylimidazole-1-carbonyl)amino]piperidine-1-carboxylate
CID 89558503
Phenyl 4-[methyl-(4-pyridin-3-ylimidazole-1-carbonyl)amino]piperidine-1-carboxylate
CID 89558715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate (CID 158490552) is tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate is CCC1CCN(C(=O)OC(C)(C)C)CC1.CN(C(=O)n1cnc(-c2cccc([N+](=O)[O-])c2)c1)C1CCN(C(=O)OC(C)(C)C)CC1.O=C(Oc1ccccc1)n1cnc(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate?
The InChIKey is HIQHSYPZAYMXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5.C16H11N3O4.C12H23NO2/c1-21(2,3)31-20(28)24-10-8-16(9-11-24)23(4)19(27)25-13-18(22-14-25)15-6-5-7-17(12-15)26(29)30;20-16(23-14-7-2-1-3-8-14)18-10-15(17-11-18)12-5-4-6-13(9-12)19(21)22;1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4/h5-7,12-14,16H,8-11H2,1-4H3;1-11H;10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate?
tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate has a molecular weight of 952.08 g/mol, XLogP of 10.31, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate is sourced from PubChem (CID 158490552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).