3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid

C18H18N2O2 — CID 174185311

IUPAC3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid
SMILESC/N=C(/C=C\CNc1cccc(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-19-17(14-7-3-2-4-8-14)11-6-12-20-16-10-5-9-15(13-16)18(21)22/h2-11,13,20H,12H2,1H3,(H,21,22)/b11-6-,19-17-
InChIKeyYFBJKHOCENUBSF-WKIMLNHVSA-N
MW294.35 g/mol
LogP3.47
Rot. Bonds6

About 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid

3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid (PubChem CID 174185311) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid
PubChem CID174185311
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid
SMILESC/N=C(/C=C\CNc1cccc(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-19-17(14-7-3-2-4-8-14)11-6-12-20-16-10-5-9-15(13-16)18(21)22/h2-11,13,20H,12H2,1H3,(H,21,22)/b11-6-,19-17-
InChIKeyYFBJKHOCENUBSF-WKIMLNHVSA-N
XLogP3.47
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
(E)-4-(3-carbamoylanilino)but-2-enoic acid
CID 107808981
3-(2-phenylpropylamino)benzoic acid
CID 43139349
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-[2-(3-phenylpropylidene)hydrazinyl]benzoic acid
CID 110841503
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid (CID 174185311) is 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid is C/N=C(/C=C\CNc1cccc(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid?
The InChIKey is YFBJKHOCENUBSF-WKIMLNHVSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-19-17(14-7-3-2-4-8-14)11-6-12-20-16-10-5-9-15(13-16)18(21)22/h2-11,13,20H,12H2,1H3,(H,21,22)/b11-6-,19-17-.
What are the key properties of 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid?
3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid is sourced from PubChem (CID 174185311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).