3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid

C19H16BrN3O3 — CID 108816398

IUPAC3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H16BrN3O3/c20-16-6-4-13(5-7-16)8-9-22-12-15(11-21)18(24)23-17-3-1-2-14(10-17)19(25)26/h1-7,10,12,22H,8-9H2,(H,23,24)(H,25,26)/b15-12-
InChIKeyHBXPHHPFTAYFKN-QINSGFPZSA-N
MW414.26 g/mol
LogP3.33
Rot. Bonds7

About 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108816398) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108816398
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H16BrN3O3/c20-16-6-4-13(5-7-16)8-9-22-12-15(11-21)18(24)23-17-3-1-2-14(10-17)19(25)26/h1-7,10,12,22H,8-9H2,(H,23,24)(H,25,26)/b15-12-
InChIKeyHBXPHHPFTAYFKN-QINSGFPZSA-N
XLogP3.33
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.33
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

(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860623
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
3-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816393
3-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816310
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108816370
3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816209
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843154
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108816398) is 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is HBXPHHPFTAYFKN-QINSGFPZSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c20-16-6-4-13(5-7-16)8-9-22-12-15(11-21)18(24)23-17-3-1-2-14(10-17)19(25)26/h1-7,10,12,22H,8-9H2,(H,23,24)(H,25,26)/b15-12-.
What are the key properties of 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 414.26 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).