ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate

C16H16BrNO3 — CID 115283275

IUPACethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C16H16BrNO3/c1-2-21-15(19)7-8-18-16(20)13-4-3-12-10-14(17)6-5-11(12)9-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,20)
InChIKeySTZQEYLIWNGUJM-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.29
Rot. Bonds5

About ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate

ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate (PubChem CID 115283275) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
PubChem CID115283275
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Nameethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C16H16BrNO3/c1-2-21-15(19)7-8-18-16(20)13-4-3-12-10-14(17)6-5-11(12)9-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,20)
InChIKeySTZQEYLIWNGUJM-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-3-oxopropyl)-6-bromonaphthalene-2-carboxamide
CID 91636090
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570
ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
CID 103826754
6-bromo-N-(2-methylsulfinylethyl)naphthalene-2-carboxamide
CID 113278435
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
6-bromo-N-but-3-enylnaphthalene-2-carboxamide
CID 113465704
methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 103492380
[2-(dimethylamino)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574417
6-bromo-N-(2,2,2-trifluoroethyl)naphthalene-2-carboxamide
CID 115283099
ethyl 3-[(3,5-dichlorobenzoyl)amino]propanoate
CID 47437680
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate (CID 115283275) is ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate?
The InChIKey is STZQEYLIWNGUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-2-21-15(19)7-8-18-16(20)13-4-3-12-10-14(17)6-5-11(12)9-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,20).
What are the key properties of ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate?
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate has a molecular weight of 350.21 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 115283275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).