3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid

C19H22N2O3 — CID 142953494

IUPAC3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid
SMILESCC(C)Cc1ccc(CO/N=C(\N)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H22N2O3/c1-13(2)10-14-6-8-15(9-7-14)12-24-21-18(20)16-4-3-5-17(11-16)19(22)23/h3-9,11,13H,10,12H2,1-2H3,(H2,20,21)(H,22,23)
InChIKeyLOONHUDMUXUUMS-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.42
Rot. Bonds7

About 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid

3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid (PubChem CID 142953494) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid
PubChem CID142953494
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid
SMILESCC(C)Cc1ccc(CO/N=C(\N)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H22N2O3/c1-13(2)10-14-6-8-15(9-7-14)12-24-21-18(20)16-4-3-5-17(11-16)19(22)23/h3-9,11,13H,10,12H2,1-2H3,(H2,20,21)(H,22,23)
InChIKeyLOONHUDMUXUUMS-UHFFFAOYSA-N
XLogP3.42
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid
CID 142953452
[[amino-(3-chlorophenyl)methylidene]amino] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 2741967
3-fluoro-N'-[[4-(hydroxymethyl)phenyl]methoxy]benzenecarboximidamide
CID 110005979
4-(aminomethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 57487781
3-(2-methylpropyl)benzamide
CID 23130390
4-(aminomethyl)-N'-phenylmethoxybenzenecarboximidamide;hydrochloride
CID 57487780
4-(hydroxymethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 74062145
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
N'-[(4-cyanophenyl)methoxy]benzenecarboximidamide
CID 2479295
3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid
CID 162722030
3-[[3-(4-methoxyphenyl)-2-methylpropyl]-methylcarbamoyl]benzoic acid
CID 120695866
3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid
CID 141035266

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid?
The IUPAC name of 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid (CID 142953494) is 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid?
The canonical SMILES for 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid is CC(C)Cc1ccc(CO/N=C(\N)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid?
The InChIKey is LOONHUDMUXUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13(2)10-14-6-8-15(9-7-14)12-24-21-18(20)16-4-3-5-17(11-16)19(22)23/h3-9,11,13H,10,12H2,1-2H3,(H2,20,21)(H,22,23).
What are the key properties of 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid?
3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid is sourced from PubChem (CID 142953494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).