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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Related Compounds

benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 59263066
benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 172934080
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate;benzyl N-[amino-[4-[3-[1-(3-hydroxypropyl)piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 172934079
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate
CID 2195339

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).