methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate

C25H31N5O5 — CID 15486827

IUPACmethyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
SMILES[H]/N=C(\N)c1ccc(C(=O)OC)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C25H31N5O5/c1-16(26)30-12-9-20(10-13-30)35-19-6-3-17(4-7-19)24(31)29-11-14-34-22-15-18(23(27)28)5-8-21(22)25(32)33-2/h3-8,15,20,26H,9-14H2,1-2H3,(H3,27,28)(H,29,31)/b26-16+
InChIKeyWRIXYQOEVBJSPN-WGOQTCKBSA-N
MW481.55 g/mol
LogP2.41
Rot. Bonds9

About methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate

methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate (PubChem CID 15486827) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
PubChem CID15486827
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Namemethyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
SMILES[H]/N=C(\N)c1ccc(C(=O)OC)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C25H31N5O5/c1-16(26)30-12-9-20(10-13-30)35-19-6-3-17(4-7-19)24(31)29-11-14-34-22-15-18(23(27)28)5-8-21(22)25(32)33-2/h3-8,15,20,26H,9-14H2,1-2H3,(H3,27,28)(H,29,31)/b26-16+
InChIKeyWRIXYQOEVBJSPN-WGOQTCKBSA-N
XLogP2.41
TPSA150.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]acetamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;4-piperidin-1-ylpyridine
CID 160834379
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]propanoic acid;(E)-3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]prop-2-enoic acid;N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide;N-[2-[5-carbamimidoyl-2-(3-oxobutyl)phenoxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxamide;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoic acid
CID 159266479
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11649002
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate?
The IUPAC name of methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate (CID 15486827) is methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate.
What is the SMILES notation for methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate?
The canonical SMILES for methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate is [H]/N=C(\N)c1ccc(C(=O)OC)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.
What is the InChIKey of methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate?
The InChIKey is WRIXYQOEVBJSPN-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-16(26)30-12-9-20(10-13-30)35-19-6-3-17(4-7-19)24(31)29-11-14-34-22-15-18(23(27)28)5-8-21(22)25(32)33-2/h3-8,15,20,26H,9-14H2,1-2H3,(H3,27,28)(H,29,31)/b26-16+.
What are the key properties of methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate?
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate has a molecular weight of 481.55 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate is sourced from PubChem (CID 15486827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).