2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid

C24H25N3O5 — CID 22039038

IUPAC2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
SMILESCCOc1cc(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C24H25N3O5/c1-2-31-21-14-18(10-13-20(21)32-15-16-6-4-3-5-7-16)22(24(28)29)26-19-11-8-17(9-12-19)23(25)27-30/h3-14,22,26,30H,2,15H2,1H3,(H2,25,27)(H,28,29)
InChIKeyNEDNOBYREJGLMO-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.00
Rot. Bonds10

About 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid

2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid (PubChem CID 22039038) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
PubChem CID22039038
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
SMILESCCOc1cc(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C24H25N3O5/c1-2-31-21-14-18(10-13-20(21)32-15-16-6-4-3-5-7-16)22(24(28)29)26-19-11-8-17(9-12-19)23(25)27-30/h3-14,22,26,30H,2,15H2,1H3,(H2,25,27)(H,28,29)
InChIKeyNEDNOBYREJGLMO-UHFFFAOYSA-N
XLogP4.00
TPSA126.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
CID 54457858
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 173241448
N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 23283259
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid
CID 87905146
[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019447
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
2-(3-acetamidophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54381837
2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
CID 22040222

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid (CID 22039038) is 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid.
What is the SMILES notation for 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The canonical SMILES for 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid is CCOc1cc(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The InChIKey is NEDNOBYREJGLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-2-31-21-14-18(10-13-20(21)32-15-16-6-4-3-5-7-16)22(24(28)29)26-19-11-8-17(9-12-19)23(25)27-30/h3-14,22,26,30H,2,15H2,1H3,(H2,25,27)(H,28,29).
What are the key properties of 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid has a molecular weight of 435.48 g/mol, XLogP of 4.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid is sourced from PubChem (CID 22039038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).