ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate

C21H24BrNO2 — CID 91045017

IUPACethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate
SMILESCCOC(=O)C(=CN(CC(C)C)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H24BrNO2/c1-4-25-21(24)20(17-9-8-10-18(22)13-17)15-23(14-16(2)3)19-11-6-5-7-12-19/h5-13,15-16H,4,14H2,1-3H3
InChIKeyKIHOTICXCGHUSB-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.52
Rot. Bonds7

About ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate

ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate (PubChem CID 91045017) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate
PubChem CID91045017
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Nameethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate
SMILESCCOC(=O)C(=CN(CC(C)C)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H24BrNO2/c1-4-25-21(24)20(17-9-8-10-18(22)13-17)15-23(14-16(2)3)19-11-6-5-7-12-19/h5-13,15-16H,4,14H2,1-3H3
InChIKeyKIHOTICXCGHUSB-UHFFFAOYSA-N
XLogP5.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate?
The IUPAC name of ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate (CID 91045017) is ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate is CCOC(=O)C(=CN(CC(C)C)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate?
The InChIKey is KIHOTICXCGHUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-4-25-21(24)20(17-9-8-10-18(22)13-17)15-23(14-16(2)3)19-11-6-5-7-12-19/h5-13,15-16H,4,14H2,1-3H3.
What are the key properties of ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate?
ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate has a molecular weight of 402.33 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-3-[N-(2-methylpropyl)anilino]prop-2-enoate is sourced from PubChem (CID 91045017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).