3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid

C15H14N2O3 — CID 142953452

IUPAC3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid
SMILESN/C(=N\OCc1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H14N2O3/c16-14(12-7-4-8-13(9-12)15(18)19)17-20-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,16,17)(H,18,19)
InChIKeyYJZIIOKANDJBLQ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.22
Rot. Bonds5

About 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid

3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid (PubChem CID 142953452) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid
PubChem CID142953452
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid
SMILESN/C(=N\OCc1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H14N2O3/c16-14(12-7-4-8-13(9-12)15(18)19)17-20-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,16,17)(H,18,19)
InChIKeyYJZIIOKANDJBLQ-UHFFFAOYSA-N
XLogP2.22
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.22
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'-[[4-(2-methylpropyl)phenyl]methoxy]carbamimidoyl]benzoic acid
CID 142953494
4-(aminomethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 57487781
4-(aminomethyl)-N'-phenylmethoxybenzenecarboximidamide;hydrochloride
CID 57487780
4-(hydroxymethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 74062145
4-(bromomethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 23551915
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
(2E)-2-phenylmethoxyiminopropanamide
CID 6108919
3-fluoro-N'-[[4-(hydroxymethyl)phenyl]methoxy]benzenecarboximidamide
CID 110005979
N'-[(4-cyanophenyl)methoxy]benzenecarboximidamide
CID 2479295
3-[(Z)-N'-hydrazinylcarbamimidoyl]benzoic acid
CID 162722030
(4Z)-1,4-diphenyl-4-phenylmethoxyiminobutan-1-one
CID 88532291
3-carbamoylbenzoic acid
CID 3014284

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid?
The IUPAC name of 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid (CID 142953452) is 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid?
The canonical SMILES for 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid is N/C(=N\OCc1ccccc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid?
The InChIKey is YJZIIOKANDJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c16-14(12-7-4-8-13(9-12)15(18)19)17-20-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,16,17)(H,18,19).
What are the key properties of 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid?
3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid has a molecular weight of 270.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid is sourced from PubChem (CID 142953452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).