methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate

C20H19BrN2O3 — CID 102338081

IUPACmethyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate
SMILESC=C(CN(c1ccc(OC)cc1)C(C#N)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C20H19BrN2O3/c1-14(20(24)26-3)13-23(17-8-10-18(25-2)11-9-17)19(12-22)15-4-6-16(21)7-5-15/h4-11,19H,1,13H2,2-3H3
InChIKeyRPRJTRXVPGMXHW-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.26
Rot. Bonds7

About methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate

methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate (PubChem CID 102338081) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate
PubChem CID102338081
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Namemethyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate
SMILESC=C(CN(c1ccc(OC)cc1)C(C#N)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C20H19BrN2O3/c1-14(20(24)26-3)13-23(17-8-10-18(25-2)11-9-17)19(12-22)15-4-6-16(21)7-5-15/h4-11,19H,1,13H2,2-3H3
InChIKeyRPRJTRXVPGMXHW-UHFFFAOYSA-N
XLogP4.26
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate
CID 70676990
2-(N-hydroxy-4-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 11460297
1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403200
2-(N-hydroxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 101024506
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide
CID 3504640
methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate
CID 102187308
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
N-(4-bromophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 177034589
1-bromo-4-methoxybenzene;chromium;formaldehyde
CID 173400891
N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 51351092
2-(4-bromophenoxy)-N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 9048719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate (CID 102338081) is methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate is C=C(CN(c1ccc(OC)cc1)C(C#N)c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate?
The InChIKey is RPRJTRXVPGMXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-14(20(24)26-3)13-23(17-8-10-18(25-2)11-9-17)19(12-22)15-4-6-16(21)7-5-15/h4-11,19H,1,13H2,2-3H3.
What are the key properties of methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate?
methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate has a molecular weight of 415.29 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N-[(4-bromophenyl)-cyanomethyl]-4-methoxyanilino)methyl]prop-2-enoate is sourced from PubChem (CID 102338081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).