(3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid

C21H26Br2N2O2 — CID 68628482

IUPAC(3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid
SMILESCc1c(Br)cccc1CN(C(=O)O)N(Cc1cccc(Br)c1C)C(C)(C)C
InChIInChI=1S/C21H26Br2N2O2/c1-14-16(8-6-10-18(14)22)12-24(20(26)27)25(21(3,4)5)13-17-9-7-11-19(23)15(17)2/h6-11H,12-13H2,1-5H3,(H,26,27)
InChIKeyJEOWFGWJKLRVPA-UHFFFAOYSA-N
MW498.26 g/mol
LogP6.52
Rot. Bonds5

About (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid

(3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid (PubChem CID 68628482) has the molecular formula C21H26Br2N2O2 and a molecular weight of 498.26 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid
PubChem CID68628482
Molecular FormulaC21H26Br2N2O2
Molecular Weight498.26 g/mol
Exact Mass496.04
IUPAC Name(3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid
SMILESCc1c(Br)cccc1CN(C(=O)O)N(Cc1cccc(Br)c1C)C(C)(C)C
InChIInChI=1S/C21H26Br2N2O2/c1-14-16(8-6-10-18(14)22)12-24(20(26)27)25(21(3,4)5)13-17-9-7-11-19(23)15(17)2/h6-11H,12-13H2,1-5H3,(H,26,27)
InChIKeyJEOWFGWJKLRVPA-UHFFFAOYSA-N
XLogP6.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.26
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid?
The IUPAC name of (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid (CID 68628482) is (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid.
What is the SMILES notation for (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid?
The canonical SMILES for (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid is Cc1c(Br)cccc1CN(C(=O)O)N(Cc1cccc(Br)c1C)C(C)(C)C.
What is the InChIKey of (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid?
The InChIKey is JEOWFGWJKLRVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Br2N2O2/c1-14-16(8-6-10-18(14)22)12-24(20(26)27)25(21(3,4)5)13-17-9-7-11-19(23)15(17)2/h6-11H,12-13H2,1-5H3,(H,26,27).
What are the key properties of (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid?
(3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid has a molecular weight of 498.26 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)methyl-[(3-bromo-2-methylphenyl)methyl-tert-butylamino]carbamic acid is sourced from PubChem (CID 68628482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).