tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate

C14H19BrN2O4 — CID 17385948

IUPACtert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate
SMILESCc1cc(OCC(=O)NNC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C14H19BrN2O4/c1-9-7-10(5-6-11(9)15)20-8-12(18)16-17-13(19)21-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyUNPAKKHQFGNKRN-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate

tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate (PubChem CID 17385948) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate
PubChem CID17385948
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Nametert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate
SMILESCc1cc(OCC(=O)NNC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C14H19BrN2O4/c1-9-7-10(5-6-11(9)15)20-8-12(18)16-17-13(19)21-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyUNPAKKHQFGNKRN-UHFFFAOYSA-N
XLogP2.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
(E)-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121079
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 3397636
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-(2-ethoxyethoxy)benzohydrazide
CID 17112781
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556
tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919087
N-[3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 17204545
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-prop-2-enoxybenzohydrazide
CID 4925933
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-methoxybenzohydrazide
CID 3117674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate (CID 17385948) is tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate is Cc1cc(OCC(=O)NNC(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate?
The InChIKey is UNPAKKHQFGNKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-9-7-10(5-6-11(9)15)20-8-12(18)16-17-13(19)21-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate?
tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate has a molecular weight of 359.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate is sourced from PubChem (CID 17385948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).