carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)

C24H40N3O4Y3- — CID 163980142

IUPACcarbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)
SMILESCN(CCN(C)C(=O)Oc1ccc(CC(C)(C)C)cc1)C(=O)OCC(C)(C)C.[2H]C#N.[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C22H36N2O4.CHN.CH3.3Y/c1-21(2,3)15-17-9-11-18(12-10-17)28-20(26)24(8)14-13-23(7)19(25)27-16-22(4,5)6;1-2;;;;/h9-12H,13-16H2,1-8H3;1H;1H3;;;/q;;-1;;;/i;1D;;;;
InChIKeyUHCHEDIREGHROD-KONGJLCHSA-N
MW702.33 g/mol
LogP5.40
Rot. Bonds6

About carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)

carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium) (PubChem CID 163980142) has the molecular formula C24H40N3O4Y3- and a molecular weight of 702.33 g/mol. Its IUPAC name is carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium).

Molecular Properties

Compound Namecarbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)
PubChem CID163980142
Molecular FormulaC24H40N3O4Y3-
Molecular Weight702.33 g/mol
Exact Mass702.03
IUPAC Namecarbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)
SMILESCN(CCN(C)C(=O)Oc1ccc(CC(C)(C)C)cc1)C(=O)OCC(C)(C)C.[2H]C#N.[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C22H36N2O4.CHN.CH3.3Y/c1-21(2,3)15-17-9-11-18(12-10-17)28-20(26)24(8)14-13-23(7)19(25)27-16-22(4,5)6;1-2;;;;/h9-12H,13-16H2,1-8H3;1H;1H3;;;/q;;-1;;;/i;1D;;;;
InChIKeyUHCHEDIREGHROD-KONGJLCHSA-N
XLogP5.40
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.33
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
[4-(methoxymethyl)phenyl] N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 118595720
(4-tert-butylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819926
(4-methoxyphenyl) N-(2-aminoethyl)-N-methylcarbamate;hydrochloride
CID 45259199
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
[4-(trifluoromethyl)phenyl] N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 177453696
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
ethyl N-[2-(4-methoxyphenyl)ethyl]-N-methylcarbamate
CID 110287988
(4-aminophenyl) N,N-dimethylcarbamate
CID 21427559
[2-acetyloxy-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]ethyl]carbamoyl]oxyphenyl] acetate
CID 175845735
[1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate
CID 162267296
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449

Frequently Asked Questions

What is the IUPAC name of carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)?
The IUPAC name of carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium) (CID 163980142) is carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium).
What is the SMILES notation for carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)?
The canonical SMILES for carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium) is CN(CCN(C)C(=O)Oc1ccc(CC(C)(C)C)cc1)C(=O)OCC(C)(C)C.[2H]C#N.[CH3-].[Y].[Y].[Y].
What is the InChIKey of carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)?
The InChIKey is UHCHEDIREGHROD-KONGJLCHSA-N. The full InChI is InChI=1S/C22H36N2O4.CHN.CH3.3Y/c1-21(2,3)15-17-9-11-18(12-10-17)28-20(26)24(8)14-13-23(7)19(25)27-16-22(4,5)6;1-2;;;;/h9-12H,13-16H2,1-8H3;1H;1H3;;;/q;;-1;;;/i;1D;;;;.
What are the key properties of carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium)?
carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium) has a molecular weight of 702.33 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[4-(2,2-dimethylpropyl)phenyl] N-[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;(2H)formonitrile;tris(yttrium) is sourced from PubChem (CID 163980142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).