N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide

C15H19BrN2O2 — CID 78779594

IUPACN-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)C=Cc1ccccc1Br
InChIInChI=1S/C15H19BrN2O2/c1-11(2)15(20)18-10-9-17-14(19)8-7-12-5-3-4-6-13(12)16/h3-8,11H,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyOHDBCZPVGXUDQV-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.35
Rot. Bonds6

About N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide

N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide (PubChem CID 78779594) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
PubChem CID78779594
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC NameN-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)C=Cc1ccccc1Br
InChIInChI=1S/C15H19BrN2O2/c1-11(2)15(20)18-10-9-17-14(19)8-7-12-5-3-4-6-13(12)16/h3-8,11H,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyOHDBCZPVGXUDQV-UHFFFAOYSA-N
XLogP2.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861687
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(2-bromophenyl)prop-2-enamide
CID 72688858
N-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447397
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
(E)-3-(2-bromophenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555515
(E)-3-(2-bromophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]prop-2-enamide
CID 40730718
(E)-3-(2-bromophenyl)-N-[(2-ethoxyphenyl)methyl]prop-2-enamide
CID 60565625
(E)-3-(2-bromophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649635

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide (CID 78779594) is N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNC(=O)C=Cc1ccccc1Br.
What is the InChIKey of N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
The InChIKey is OHDBCZPVGXUDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-11(2)15(20)18-10-9-17-14(19)8-7-12-5-3-4-6-13(12)16/h3-8,11H,9-10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide?
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide has a molecular weight of 339.23 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 78779594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).