[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate

C27H35N5O4 — CID 89395514

IUPAC[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate
SMILES[H]/N=C(\N)c1cccc(N(C)[C@H](COC(=C)C)C(=O)Oc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C27H35N5O4/c1-18(2)34-17-25(31(4)21-7-5-6-20(16-21)26(29)30)27(33)36-23-10-8-22(9-11-23)35-24-12-14-32(15-13-24)19(3)28/h5-11,16,24-25,28H,1,12-15,17H2,2-4H3,(H3,29,30)/b28-19+/t25-/m1/s1
InChIKeyWZIDKCSWVKPBQF-GQUZIAHASA-N
MW493.61 g/mol
LogP3.77
Rot. Bonds10

About [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate

[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate (PubChem CID 89395514) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate.

Molecular Properties

Compound Name[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate
PubChem CID89395514
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate
SMILES[H]/N=C(\N)c1cccc(N(C)[C@H](COC(=C)C)C(=O)Oc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C27H35N5O4/c1-18(2)34-17-25(31(4)21-7-5-6-20(16-21)26(29)30)27(33)36-23-10-8-22(9-11-23)35-24-12-14-32(15-13-24)19(3)28/h5-11,16,24-25,28H,1,12-15,17H2,2-4H3,(H3,29,30)/b28-19+/t25-/m1/s1
InChIKeyWZIDKCSWVKPBQF-GQUZIAHASA-N
XLogP3.77
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 89394514
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69491511
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate?
The IUPAC name of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate (CID 89395514) is [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate.
What is the SMILES notation for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate?
The canonical SMILES for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate is [H]/N=C(\N)c1cccc(N(C)[C@H](COC(=C)C)C(=O)Oc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.
What is the InChIKey of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate?
The InChIKey is WZIDKCSWVKPBQF-GQUZIAHASA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18(2)34-17-25(31(4)21-7-5-6-20(16-21)26(29)30)27(33)36-23-10-8-22(9-11-23)35-24-12-14-32(15-13-24)19(3)28/h5-11,16,24-25,28H,1,12-15,17H2,2-4H3,(H3,29,30)/b28-19+/t25-/m1/s1.
What are the key properties of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate?
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate has a molecular weight of 493.61 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate is sourced from PubChem (CID 89395514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).