[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C17H16BrN3O3 — CID 30398230

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O3/c18-15-5-1-4-14(12-15)6-7-17(23)24-13-16(22)21(10-2-8-19)11-3-9-20/h1,4-7,12H,2-3,10-11,13H2/b7-6+
InChIKeyXNGZFILKDQZLLT-VOTSOKGWSA-N
MW390.24 g/mol
LogP2.66
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 30398230) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID30398230
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O3/c18-15-5-1-4-14(12-15)6-7-17(23)24-13-16(22)21(10-2-8-19)11-3-9-20/h1,4-7,12H,2-3,10-11,13H2/b7-6+
InChIKeyXNGZFILKDQZLLT-VOTSOKGWSA-N
XLogP2.66
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808427
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 51109403
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663119
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16617376
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4037286
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287411
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 30398230) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is N#CCCN(CCC#N)C(=O)COC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is XNGZFILKDQZLLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c18-15-5-1-4-14(12-15)6-7-17(23)24-13-16(22)21(10-2-8-19)11-3-9-20/h1,4-7,12H,2-3,10-11,13H2/b7-6+.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 390.24 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 30398230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).