4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid

C15H16BrN3O3 — CID 108846089

IUPAC4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
SMILESCc1cc(N/C=C(/C#N)C(=O)NCCCC(=O)O)ccc1Br
InChIInChI=1S/C15H16BrN3O3/c1-10-7-12(4-5-13(10)16)19-9-11(8-17)15(22)18-6-2-3-14(20)21/h4-5,7,9,19H,2-3,6H2,1H3,(H,18,22)(H,20,21)/b11-9-
InChIKeyZOXONGHPLXXWAI-LUAWRHEFSA-N
MW366.22 g/mol
LogP2.56
Rot. Bonds7

About 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid

4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid (PubChem CID 108846089) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
PubChem CID108846089
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
SMILESCc1cc(N/C=C(/C#N)C(=O)NCCCC(=O)O)ccc1Br
InChIInChI=1S/C15H16BrN3O3/c1-10-7-12(4-5-13(10)16)19-9-11(8-17)15(22)18-6-2-3-14(20)21/h4-5,7,9,19H,2-3,6H2,1H3,(H,18,22)(H,20,21)/b11-9-
InChIKeyZOXONGHPLXXWAI-LUAWRHEFSA-N
XLogP2.56
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846032
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845258
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide
CID 108818217
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid (CID 108846089) is 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid is Cc1cc(N/C=C(/C#N)C(=O)NCCCC(=O)O)ccc1Br.
What is the InChIKey of 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid?
The InChIKey is ZOXONGHPLXXWAI-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-10-7-12(4-5-13(10)16)19-9-11(8-17)15(22)18-6-2-3-14(20)21/h4-5,7,9,19H,2-3,6H2,1H3,(H,18,22)(H,20,21)/b11-9-.
What are the key properties of 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid?
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid has a molecular weight of 366.22 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108846089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).