2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid

C16H14N2O4 — CID 54000944

IUPAC2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
SMILESNC(=NC(=O)OCc1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C16H14N2O4/c17-14(12-8-4-5-9-13(12)15(19)20)18-16(21)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)(H2,17,18,21)
InChIKeyKLOCVUHVEDMBCR-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.43
Rot. Bonds4

About 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid

2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid (PubChem CID 54000944) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid.

Molecular Properties

Compound Name2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
PubChem CID54000944
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
SMILESNC(=NC(=O)OCc1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C16H14N2O4/c17-14(12-8-4-5-9-13(12)15(19)20)18-16(21)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)(H2,17,18,21)
InChIKeyKLOCVUHVEDMBCR-UHFFFAOYSA-N
XLogP2.43
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.43
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'}

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Related Compounds

benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
2-(N'-fluorocarbamimidoyl)benzoic acid
CID 90761638
benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate
CID 174446880
benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
CID 11130036
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
CID 23371400
methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
CID 91318831
benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
CID 22257601
benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl carbamate;heptahydrochloride
CID 141351835
3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
CID 91114768
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330

Frequently Asked Questions

What is the IUPAC name of 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid?
The IUPAC name of 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid (CID 54000944) is 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid.
What is the SMILES notation for 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid?
The canonical SMILES for 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid is NC(=NC(=O)OCc1ccccc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid?
The InChIKey is KLOCVUHVEDMBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c17-14(12-8-4-5-9-13(12)15(19)20)18-16(21)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid?
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid has a molecular weight of 298.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid is sourced from PubChem (CID 54000944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).