methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate

C17H18BrNO2 — CID 103263662

IUPACmethyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1ccc(Br)c2ccccc12)C(=O)OC
InChIInChI=1S/C17H18BrNO2/c1-3-12(17(20)21-2)10-11-19-16-9-8-15(18)13-6-4-5-7-14(13)16/h4-10,19H,3,11H2,1-2H3/b12-10-
InChIKeyOVCJQGIWXNNXKF-BENRWUELSA-N
MW348.24 g/mol
LogP4.52
Rot. Bonds5

About methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate

methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate (PubChem CID 103263662) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate
PubChem CID103263662
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namemethyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1ccc(Br)c2ccccc12)C(=O)OC
InChIInChI=1S/C17H18BrNO2/c1-3-12(17(20)21-2)10-11-19-16-9-8-15(18)13-6-4-5-7-14(13)16/h4-10,19H,3,11H2,1-2H3/b12-10-
InChIKeyOVCJQGIWXNNXKF-BENRWUELSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
CID 103232608
methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate
CID 103236809
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
methyl (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248
methyl (Z)-4-(5-cyano-2-methylanilino)-2-ethylbut-2-enoate
CID 103248486
methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
CID 103262067
4-bromo-N-[(E)-4-chlorobut-2-enyl]naphthalen-1-amine
CID 113384488

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate (CID 103263662) is methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate is CC/C(=C/CNc1ccc(Br)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate?
The InChIKey is OVCJQGIWXNNXKF-BENRWUELSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-3-12(17(20)21-2)10-11-19-16-9-8-15(18)13-6-4-5-7-14(13)16/h4-10,19H,3,11H2,1-2H3/b12-10-.
What are the key properties of methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate?
methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate has a molecular weight of 348.24 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103263662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).