3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid

C15H19BrN2O3 — CID 76910035

IUPAC3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
SMILESCCNC(=O)CN(CC)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-3-17-14(19)10-18(4-2)13-9-12(16)7-5-11(13)6-8-15(20)21/h5-9H,3-4,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPHYDKCRZFGSVOR-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.51
Rot. Bonds7

About 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid

3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid (PubChem CID 76910035) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
PubChem CID76910035
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
SMILESCCNC(=O)CN(CC)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-3-17-14(19)10-18(4-2)13-9-12(16)7-5-11(13)6-8-15(20)21/h5-9H,3-4,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPHYDKCRZFGSVOR-UHFFFAOYSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 76977943
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219
(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 43364791
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114061884
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007658
(E)-3-[4-bromo-2-[cyclobutylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 62859731
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392
3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 76997910
(E)-3-[4-bromo-2-[methyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 43565254

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid (CID 76910035) is 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid is CCNC(=O)CN(CC)c1cc(Br)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is PHYDKCRZFGSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-3-17-14(19)10-18(4-2)13-9-12(16)7-5-11(13)6-8-15(20)21/h5-9H,3-4,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76910035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).