2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate

C37H45N5O6 — CID 159713022

IUPAC2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)C(=O)[O-].CCOC(=O)NC1CCN(C(=O)c2cc(C)cc(CN3C(=O)C(c4ccccc4)(c4ccccc4)[NH+]=C3N)c2)CC1
InChIInChI=1S/C32H35N5O4.C5H10O2/c1-3-41-31(40)34-27-14-16-36(17-15-27)28(38)24-19-22(2)18-23(20-24)21-37-29(39)32(35-30(37)33,25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-5(2,3)4(6)7/h4-13,18-20,27H,3,14-17,21H2,1-2H3,(H2,33,35)(H,34,40);1-3H3,(H,6,7)
InChIKeyMZBRCUVJGQGJCG-UHFFFAOYSA-N
MW655.80 g/mol
LogP1.81
Rot. Bonds7

About 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate

2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate (PubChem CID 159713022) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate
PubChem CID159713022
Molecular FormulaC37H45N5O6
Molecular Weight655.80 g/mol
Exact Mass655.34
IUPAC Name2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)C(=O)[O-].CCOC(=O)NC1CCN(C(=O)c2cc(C)cc(CN3C(=O)C(c4ccccc4)(c4ccccc4)[NH+]=C3N)c2)CC1
InChIInChI=1S/C32H35N5O4.C5H10O2/c1-3-41-31(40)34-27-14-16-36(17-15-27)28(38)24-19-22(2)18-23(20-24)21-37-29(39)32(35-30(37)33,25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-5(2,3)4(6)7/h4-13,18-20,27H,3,14-17,21H2,1-2H3,(H2,33,35)(H,34,40);1-3H3,(H,6,7)
InChIKeyMZBRCUVJGQGJCG-UHFFFAOYSA-N
XLogP1.81
TPSA159.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.80
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-5-fluorobenzoyl]piperidin-4-yl]carbamic acid
CID 146421485
ethyl N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]carbamate
CID 47906995
ethyl N-[1-(benzylcarbamoyl)piperidin-4-yl]carbamate
CID 110821710
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
ethyl N-[1-(2-benzamidoacetyl)piperidin-4-yl]carbamate
CID 47932223
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
tert-butyl N-[1-[3-(benzylsulfamoyl)-4-methylbenzoyl]piperidin-4-yl]carbamate
CID 55736695
ethyl N-[(3S)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]carbamate
CID 94825031
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate
CID 108564420
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate?
The IUPAC name of 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate (CID 159713022) is 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate is CC(C)(C)C(=O)[O-].CCOC(=O)NC1CCN(C(=O)c2cc(C)cc(CN3C(=O)C(c4ccccc4)(c4ccccc4)[NH+]=C3N)c2)CC1.
What is the InChIKey of 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate?
The InChIKey is MZBRCUVJGQGJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4.C5H10O2/c1-3-41-31(40)34-27-14-16-36(17-15-27)28(38)24-19-22(2)18-23(20-24)21-37-29(39)32(35-30(37)33,25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-5(2,3)4(6)7/h4-13,18-20,27H,3,14-17,21H2,1-2H3,(H2,33,35)(H,34,40);1-3H3,(H,6,7).
What are the key properties of 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate?
2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate has a molecular weight of 655.80 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoate;ethyl N-[1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-3-ium-1-yl)methyl]-5-methylbenzoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 159713022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).