morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate

C34H37N9O7 — CID 157414561

IUPACmorpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
SMILESNN1CCOCC1.O=C(NN1CCOCC1)n1cnc(-c2ccccc2)c1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2ccccc2)c1
InChIInChI=1S/C16H11N3O4.C14H16N4O2.C4H10N2O/c20-16(23-14-8-6-13(7-9-14)19(21)22)18-10-15(17-11-18)12-4-2-1-3-5-12;19-14(16-18-6-8-20-9-7-18)17-10-13(15-11-17)12-4-2-1-3-5-12;5-6-1-3-7-4-2-6/h1-11H;1-5,10-11H,6-9H2,(H,16,19);1-5H2
InChIKeyFEDASVOSZDOMEA-UHFFFAOYSA-N
MW683.73 g/mol
LogP4.05
Rot. Bonds5

About morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate

morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate (PubChem CID 157414561) has the molecular formula C34H37N9O7 and a molecular weight of 683.73 g/mol. Its IUPAC name is morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate.

Molecular Properties

Compound Namemorpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
PubChem CID157414561
Molecular FormulaC34H37N9O7
Molecular Weight683.73 g/mol
Exact Mass683.28
IUPAC Namemorpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
SMILESNN1CCOCC1.O=C(NN1CCOCC1)n1cnc(-c2ccccc2)c1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2ccccc2)c1
InChIInChI=1S/C16H11N3O4.C14H16N4O2.C4H10N2O/c20-16(23-14-8-6-13(7-9-14)19(21)22)18-10-15(17-11-18)12-4-2-1-3-5-12;19-14(16-18-6-8-20-9-7-18)17-10-13(15-11-17)12-4-2-1-3-5-12;5-6-1-3-7-4-2-6/h1-11H;1-5,10-11H,6-9H2,(H,16,19);1-5H2
InChIKeyFEDASVOSZDOMEA-UHFFFAOYSA-N
XLogP4.05
TPSA185.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Nitrophenyl) 6-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 117834534
(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
1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
CID 157051989
1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate
CID 157118653
N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane
CID 157159829
1-ethylpiperidine;N-methyl-4-phenyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
CID 157819839
Tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl-(4-phenylimidazole-1-carbonyl)amino]piperidine-1-carboxylate;cyclohexatrienyl 4-phenylimidazole-1-carboxylate
CID 157852105
1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-methoxy-3-nitrophenyl)imidazole-1-carboxylate
CID 158083792
4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
CID 158194273
N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N,N-diethylethanamine;ethylcyclohexane;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate
CID 158316501
1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
CID 158397355

Frequently Asked Questions

What is the IUPAC name of morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate?
The IUPAC name of morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate (CID 157414561) is morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate.
What is the SMILES notation for morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate?
The canonical SMILES for morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate is NN1CCOCC1.O=C(NN1CCOCC1)n1cnc(-c2ccccc2)c1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2ccccc2)c1.
What is the InChIKey of morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate?
The InChIKey is FEDASVOSZDOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4.C14H16N4O2.C4H10N2O/c20-16(23-14-8-6-13(7-9-14)19(21)22)18-10-15(17-11-18)12-4-2-1-3-5-12;19-14(16-18-6-8-20-9-7-18)17-10-13(15-11-17)12-4-2-1-3-5-12;5-6-1-3-7-4-2-6/h1-11H;1-5,10-11H,6-9H2,(H,16,19);1-5H2.
What are the key properties of morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate?
morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate has a molecular weight of 683.73 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate is sourced from PubChem (CID 157414561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).