[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

C21H33N3O4 — CID 46610260

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1ccccc1NC(=O)NC(C)C
InChIInChI=1S/C21H33N3O4/c1-14(2)11-24(12-15(3)4)19(25)13-28-20(26)17-9-7-8-10-18(17)23-21(27)22-16(5)6/h7-10,14-16H,11-13H2,1-6H3,(H2,22,23,27)
InChIKeyCLXRZQKTJFOICT-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.51
Rot. Bonds9

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 46610260) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID46610260
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1ccccc1NC(=O)NC(C)C
InChIInChI=1S/C21H33N3O4/c1-14(2)11-24(12-15(3)4)19(25)13-28-20(26)17-9-7-8-10-18(17)23-21(27)22-16(5)6/h7-10,14-16H,11-13H2,1-6H3,(H2,22,23,27)
InChIKeyCLXRZQKTJFOICT-UHFFFAOYSA-N
XLogP3.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-(propan-2-ylcarbamoylamino)benzoate
CID 17470932
2-phenoxyethyl 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610276
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55404987
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405291
ethyl 1-[2-[2-(propan-2-ylcarbamoylamino)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 46641189
1-(2-acetylphenyl)-3-propan-2-ylurea
CID 28738066
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46561441
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
CID 61273586
ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate
CID 108914575
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602411

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (CID 46610260) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccccc1NC(=O)NC(C)C.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is CLXRZQKTJFOICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-14(2)11-24(12-15(3)4)19(25)13-28-20(26)17-9-7-8-10-18(17)23-21(27)22-16(5)6/h7-10,14-16H,11-13H2,1-6H3,(H2,22,23,27).
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 391.51 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 46610260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).