2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid

C25H30N4O7 — CID 11648982

IUPAC2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(OCC(=O)O)c(OCCOC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C25H30N4O7/c1-16(26)29-10-8-20(9-11-29)36-19-5-2-17(3-6-19)25(32)34-13-12-33-22-14-18(24(27)28)4-7-21(22)35-15-23(30)31/h2-7,14,20,26H,8-13,15H2,1H3,(H3,27,28)(H,30,31)/b26-16+
InChIKeySGRRAYULJHTXEJ-WGOQTCKBSA-N
MW498.54 g/mol
LogP2.51
Rot. Bonds11

About 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid

2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid (PubChem CID 11648982) has the molecular formula C25H30N4O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
PubChem CID11648982
Molecular FormulaC25H30N4O7
Molecular Weight498.54 g/mol
Exact Mass498.21
IUPAC Name2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(OCC(=O)O)c(OCCOC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C25H30N4O7/c1-16(26)29-10-8-20(9-11-29)36-19-5-2-17(3-6-19)25(32)34-13-12-33-22-14-18(24(27)28)4-7-21(22)35-15-23(30)31/h2-7,14,20,26H,8-13,15H2,1H3,(H3,27,28)(H,30,31)/b26-16+
InChIKeySGRRAYULJHTXEJ-WGOQTCKBSA-N
XLogP2.51
TPSA168.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11649002
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
CID 22083118
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87591095
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide
CID 139854680
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid (CID 11648982) is 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid is [H]/N=C(\N)c1ccc(OCC(=O)O)c(OCCOC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.
What is the InChIKey of 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid?
The InChIKey is SGRRAYULJHTXEJ-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H30N4O7/c1-16(26)29-10-8-20(9-11-29)36-19-5-2-17(3-6-19)25(32)34-13-12-33-22-14-18(24(27)28)4-7-21(22)35-15-23(30)31/h2-7,14,20,26H,8-13,15H2,1H3,(H3,27,28)(H,30,31)/b26-16+.
What are the key properties of 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid?
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid has a molecular weight of 498.54 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid is sourced from PubChem (CID 11648982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).