methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate

C24H22BrNO2 — CID 102297001

IUPACmethyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)CN(Cc1ccccc1)c1ccccc1Br
InChIInChI=1S/C24H22BrNO2/c1-28-24(27)21(16-19-10-4-2-5-11-19)18-26(17-20-12-6-3-7-13-20)23-15-9-8-14-22(23)25/h2-16H,17-18H2,1H3/b21-16-
InChIKeyAURWEBNLVWCBHM-PGMHBOJBSA-N
MW436.35 g/mol
LogP5.71
Rot. Bonds7

About methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate

methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate (PubChem CID 102297001) has the molecular formula C24H22BrNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate
PubChem CID102297001
Molecular FormulaC24H22BrNO2
Molecular Weight436.35 g/mol
Exact Mass435.08
IUPAC Namemethyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)CN(Cc1ccccc1)c1ccccc1Br
InChIInChI=1S/C24H22BrNO2/c1-28-24(27)21(16-19-10-4-2-5-11-19)18-26(17-20-12-6-3-7-13-20)23-15-9-8-14-22(23)25/h2-16H,17-18H2,1H3/b21-16-
InChIKeyAURWEBNLVWCBHM-PGMHBOJBSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081
methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
CID 10799648
methyl (Z)-2-[(N-acetylanilino)methyl]-3-phenylprop-2-enoate
CID 102456395
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate (CID 102297001) is methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C\c1ccccc1)CN(Cc1ccccc1)c1ccccc1Br.
What is the InChIKey of methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate?
The InChIKey is AURWEBNLVWCBHM-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H22BrNO2/c1-28-24(27)21(16-19-10-4-2-5-11-19)18-26(17-20-12-6-3-7-13-20)23-15-9-8-14-22(23)25/h2-16H,17-18H2,1H3/b21-16-.
What are the key properties of methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate?
methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate has a molecular weight of 436.35 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 102297001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).