tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride

C29H52Cl2N6O5 — CID 158433869

IUPACtert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride
SMILESCCN(Cc1cn(C(=O)OC(C)(C)C)c(C2CC2)n1)C(=O)OC(C)(C)C.CCNCc1c[nH+]c(C2CC2)[nH]1.CO.Cl.[Cl-]
InChIInChI=1S/C19H31N3O4.C9H15N3.CH4O.2ClH/c1-8-21(16(23)25-18(2,3)4)11-14-12-22(15(20-14)13-9-10-13)17(24)26-19(5,6)7;1-2-10-5-8-6-11-9(12-8)7-3-4-7;1-2;;/h12-13H,8-11H2,1-7H3;6-7,10H,2-5H2,1H3,(H,11,12);2H,1H3;2*1H
InChIKeyOTHHMCGFEBGDML-UHFFFAOYSA-N
MW635.68 g/mol
LogP2.15
Rot. Bonds8

About tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride

tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride (PubChem CID 158433869) has the molecular formula C29H52Cl2N6O5 and a molecular weight of 635.68 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride
PubChem CID158433869
Molecular FormulaC29H52Cl2N6O5
Molecular Weight635.68 g/mol
Exact Mass634.34
IUPAC Nametert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride
SMILESCCN(Cc1cn(C(=O)OC(C)(C)C)c(C2CC2)n1)C(=O)OC(C)(C)C.CCNCc1c[nH+]c(C2CC2)[nH]1.CO.Cl.[Cl-]
InChIInChI=1S/C19H31N3O4.C9H15N3.CH4O.2ClH/c1-8-21(16(23)25-18(2,3)4)11-14-12-22(15(20-14)13-9-10-13)17(24)26-19(5,6)7;1-2-10-5-8-6-11-9(12-8)7-3-4-7;1-2;;/h12-13H,8-11H2,1-7H3;6-7,10H,2-5H2,1H3,(H,11,12);2H,1H3;2*1H
InChIKeyOTHHMCGFEBGDML-UHFFFAOYSA-N
XLogP2.15
TPSA135.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.68
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558421
tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242553
tert-butyl 4-bromo-2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
CID 139574399
tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate
CID 107245523
tert-butyl N-[2-(2-cyclopropyl-4-methylimidazol-1-yl)ethyl]carbamate;ethane
CID 163235694
tert-butyl N-[[2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 55972746
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
tert-butyl N-ethyl-N-[[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]methyl]carbamate
CID 55972361
tert-butyl 3-cyclopropylpyrrolo[2,3-b]pyrazine-5-carboxylate
CID 170775187
tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate
CID 163382772
tert-butyl 2-(4-cyclopropylpyrazol-1-yl)acetate
CID 70847647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride?
The IUPAC name of tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride (CID 158433869) is tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride.
What is the SMILES notation for tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride?
The canonical SMILES for tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride is CCN(Cc1cn(C(=O)OC(C)(C)C)c(C2CC2)n1)C(=O)OC(C)(C)C.CCNCc1c[nH+]c(C2CC2)[nH]1.CO.Cl.[Cl-].
What is the InChIKey of tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride?
The InChIKey is OTHHMCGFEBGDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4.C9H15N3.CH4O.2ClH/c1-8-21(16(23)25-18(2,3)4)11-14-12-22(15(20-14)13-9-10-13)17(24)26-19(5,6)7;1-2-10-5-8-6-11-9(12-8)7-3-4-7;1-2;;/h12-13H,8-11H2,1-7H3;6-7,10H,2-5H2,1H3,(H,11,12);2H,1H3;2*1H.
What are the key properties of tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride?
tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride has a molecular weight of 635.68 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-4-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate;N-[(2-cyclopropyl-1H-imidazol-3-ium-5-yl)methyl]ethanamine;methanol;chloride;hydrochloride is sourced from PubChem (CID 158433869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).