ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate

C14H19BrN2O3 — CID 79723037

IUPACethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(Br)cc1N)C(C)C
InChIInChI=1S/C14H19BrN2O3/c1-4-20-13(18)8-17(9(2)3)14(19)11-6-5-10(15)7-12(11)16/h5-7,9H,4,8,16H2,1-3H3
InChIKeyPMPUDFNNADMBRG-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate

ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate (PubChem CID 79723037) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate
PubChem CID79723037
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Nameethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(Br)cc1N)C(C)C
InChIInChI=1S/C14H19BrN2O3/c1-4-20-13(18)8-17(9(2)3)14(19)11-6-5-10(15)7-12(11)16/h5-7,9H,4,8,16H2,1-3H3
InChIKeyPMPUDFNNADMBRG-UHFFFAOYSA-N
XLogP2.44
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
CID 103908490
2-amino-4-bromo-N-(cyclopropylmethyl)-N-propan-2-ylbenzamide
CID 79722133
ethyl 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]acetate
CID 62958002
ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-propan-2-ylamino]acetate
CID 54896302
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
ethyl 2-[(2,3-dichlorobenzoyl)-propan-2-ylamino]acetate
CID 61022668
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61021807
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate
CID 61022655
2-amino-4-bromo-N,N-dimethylbenzamide
CID 79714600
ethyl 2-[(4-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55024464
ethyl 2-[2,3-dihydro-1H-indene-5-carbonyl(propan-2-yl)amino]acetate
CID 61021441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate (CID 79723037) is ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)c1ccc(Br)cc1N)C(C)C.
What is the InChIKey of ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate?
The InChIKey is PMPUDFNNADMBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-20-13(18)8-17(9(2)3)14(19)11-6-5-10(15)7-12(11)16/h5-7,9H,4,8,16H2,1-3H3.
What are the key properties of ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate?
ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate has a molecular weight of 343.22 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-4-bromobenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 79723037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).