lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate

C20H31LiN2O4 — CID 25258684

IUPAClithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)Oc1[c-]c(OC(=O)N(C(C)C)C(C)C)ccc1)C(C)C.[Li+]
InChIInChI=1S/C20H31N2O4.Li/c1-13(2)21(14(3)4)19(23)25-17-10-9-11-18(12-17)26-20(24)22(15(5)6)16(7)8;/h9-11,13-16H,1-8H3;/q-1;+1
InChIKeyWSCZPLCLKFTUFU-UHFFFAOYSA-N
MW370.42 g/mol
LogP1.73
Rot. Bonds6

About lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate

lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 25258684) has the molecular formula C20H31LiN2O4 and a molecular weight of 370.42 g/mol. Its IUPAC name is lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Namelithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate
PubChem CID25258684
Molecular FormulaC20H31LiN2O4
Molecular Weight370.42 g/mol
Exact Mass370.24
IUPAC Namelithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)Oc1[c-]c(OC(=O)N(C(C)C)C(C)C)ccc1)C(C)C.[Li+]
InChIInChI=1S/C20H31N2O4.Li/c1-13(2)21(14(3)4)19(23)25-17-10-9-11-18(12-17)26-20(24)22(15(5)6)16(7)8;/h9-11,13-16H,1-8H3;/q-1;+1
InChIKeyWSCZPLCLKFTUFU-UHFFFAOYSA-N
XLogP1.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E)-5-[di(propan-2-yl)carbamoyloxy]penta-2,4-dienyl] N,N-di(propan-2-yl)carbamate
CID 13436546
[(2Z,4E)-5-[di(propan-2-yl)carbamoyloxy]penta-2,4-dienyl] N,N-di(propan-2-yl)carbamate
CID 13436547
lithium phenyl N,N-diethylcarbamate
CID 25258917
lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate
CID 138980603
[(3Z)-penta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727158
[(3E)-penta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727159
[(3E,5Z)-hepta-1,3,5-trien-4-yl] N-ethyl-N-methylcarbamate
CID 143885710
lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate
CID 25258688
lithium (4-fluorobenzene-6-id-1-yl) N,N-di(propan-2-yl)carbamate
CID 25258910
lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate
CID 25258912
lithium [3-(methoxymethoxy)benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate
CID 25258915
lithium (4-fluorobenzene-5-id-1-yl) N,N-di(propan-2-yl)carbamate
CID 25258919

Frequently Asked Questions

What is the IUPAC name of lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate (CID 25258684) is lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)Oc1[c-]c(OC(=O)N(C(C)C)C(C)C)ccc1)C(C)C.[Li+].
What is the InChIKey of lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is WSCZPLCLKFTUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2O4.Li/c1-13(2)21(14(3)4)19(23)25-17-10-9-11-18(12-17)26-20(24)22(15(5)6)16(7)8;/h9-11,13-16H,1-8H3;/q-1;+1.
What are the key properties of lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate?
lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 370.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 25258684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).