4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid

C19H20N2O5 — CID 23371400

IUPAC4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
SMILESN/C(=N/C(=O)OCc1ccccc1)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C19H20N2O5/c20-18(21-19(24)26-13-14-5-2-1-3-6-14)15-8-10-16(11-9-15)25-12-4-7-17(22)23/h1-3,5-6,8-11H,4,7,12-13H2,(H,22,23)(H2,20,21,24)
InChIKeyVWANJIMLWGPYFT-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.97
Rot. Bonds8

About 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid

4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid (PubChem CID 23371400) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
PubChem CID23371400
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
SMILESN/C(=N/C(=O)OCc1ccccc1)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C19H20N2O5/c20-18(21-19(24)26-13-14-5-2-1-3-6-14)15-8-10-16(11-9-15)25-12-4-7-17(22)23/h1-3,5-6,8-11H,4,7,12-13H2,(H,22,23)(H2,20,21,24)
InChIKeyVWANJIMLWGPYFT-UHFFFAOYSA-N
XLogP2.97
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid (CID 23371400) is 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid is N/C(=N/C(=O)OCc1ccccc1)c1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid?
The InChIKey is VWANJIMLWGPYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c20-18(21-19(24)26-13-14-5-2-1-3-6-14)15-8-10-16(11-9-15)25-12-4-7-17(22)23/h1-3,5-6,8-11H,4,7,12-13H2,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid?
4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 23371400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).