sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole

C44H62ClN8NaO8 — CID 157209483

IUPACsodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole
SMILESCN(C(=O)Cl)C1CCN(C(=O)OC(C)(C)C)CC1.COc1ccc(-c2cn(C(=O)N(C)C3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1.COc1ccc(-c2cnc[nH]2)cc1.[H-].[Na+]
InChIInChI=1S/C22H30N4O4.C12H21ClN2O3.C10H10N2O.Na.H/c1-22(2,3)30-21(28)25-12-10-17(11-13-25)24(4)20(27)26-14-19(23-15-26)16-6-8-18(29-5)9-7-16;1-12(2,3)18-11(17)15-7-5-9(6-8-15)14(4)10(13)16;1-13-9-4-2-8(3-5-9)10-6-11-7-12-10;;/h6-9,14-15,17H,10-13H2,1-5H3;9H,5-8H2,1-4H3;2-7H,1H3,(H,11,12);;/q;;;+1;-1
InChIKeyURJNSGMHNXJRGB-UHFFFAOYSA-N
MW889.47 g/mol
LogP5.74
Rot. Bonds6

About sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole

sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole (PubChem CID 157209483) has the molecular formula C44H62ClN8NaO8 and a molecular weight of 889.47 g/mol. Its IUPAC name is sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole.

Molecular Properties

Compound Namesodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole
PubChem CID157209483
Molecular FormulaC44H62ClN8NaO8
Molecular Weight889.47 g/mol
Exact Mass888.43
IUPAC Namesodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole
SMILESCN(C(=O)Cl)C1CCN(C(=O)OC(C)(C)C)CC1.COc1ccc(-c2cn(C(=O)N(C)C3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1.COc1ccc(-c2cnc[nH]2)cc1.[H-].[Na+]
InChIInChI=1S/C22H30N4O4.C12H21ClN2O3.C10H10N2O.Na.H/c1-22(2,3)30-21(28)25-12-10-17(11-13-25)24(4)20(27)26-14-19(23-15-26)16-6-8-18(29-5)9-7-16;1-12(2,3)18-11(17)15-7-5-9(6-8-15)14(4)10(13)16;1-13-9-4-2-8(3-5-9)10-6-11-7-12-10;;/h6-9,14-15,17H,10-13H2,1-5H3;9H,5-8H2,1-4H3;2-7H,1H3,(H,11,12);;/q;;;+1;-1
InChIKeyURJNSGMHNXJRGB-UHFFFAOYSA-N
XLogP5.74
TPSA164.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[3-[4-(1H-imidazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335428
1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(3-imidazol-1-ylpropyl)-3-propan-2-ylurea
CID 44294382
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 90675384
5-(2,3-difluoro-4-methoxyphenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole
CID 50972642
4-[5-(2-(4-Methoxybenzylamino)-pyrimidin-4-yl)-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine-1-carboxylic acid benzyl ester
CID 15840644
Tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
CID 18536623
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[2-(1H-imidazol-2-yl)-6-propan-2-ylpyrimidin-4-yl]piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 53673339
4-(3-fluoro-4-methoxyphenyl)-N-methyl-N-piperidin-4-ylimidazole-1-carboxamide
CID 66688408
Tert-butyl 4-[[4-(3-fluoro-4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate
CID 66713848
benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 67599131
benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 67599132
benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 67599133

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole?
The IUPAC name of sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole (CID 157209483) is sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole.
What is the SMILES notation for sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole?
The canonical SMILES for sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole is CN(C(=O)Cl)C1CCN(C(=O)OC(C)(C)C)CC1.COc1ccc(-c2cn(C(=O)N(C)C3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1.COc1ccc(-c2cnc[nH]2)cc1.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole?
The InChIKey is URJNSGMHNXJRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4.C12H21ClN2O3.C10H10N2O.Na.H/c1-22(2,3)30-21(28)25-12-10-17(11-13-25)24(4)20(27)26-14-19(23-15-26)16-6-8-18(29-5)9-7-16;1-12(2,3)18-11(17)15-7-5-9(6-8-15)14(4)10(13)16;1-13-9-4-2-8(3-5-9)10-6-11-7-12-10;;/h6-9,14-15,17H,10-13H2,1-5H3;9H,5-8H2,1-4H3;2-7H,1H3,(H,11,12);;/q;;;+1;-1.
What are the key properties of sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole?
sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole has a molecular weight of 889.47 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[4-(4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate;hydride;5-(4-methoxyphenyl)-1H-imidazole is sourced from PubChem (CID 157209483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).