3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide

C23H29N5O2 — CID 139942269

IUPAC3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C23H29N5O2/c1-16(24)28-13-10-21(11-14-28)30-20-7-5-19(6-8-20)27-12-2-3-17-15-18(23(25)26)4-9-22(17)29/h2-9,15,21,24,27,29H,10-14H2,1H3,(H3,25,26)/b3-2?,24-16+
InChIKeySVRCLPASEYFVHT-UAUZSOJMSA-N
MW407.52 g/mol
LogP3.64
Rot. Bonds7

About 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide

3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide (PubChem CID 139942269) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
PubChem CID139942269
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C23H29N5O2/c1-16(24)28-13-10-21(11-14-28)30-20-7-5-19(6-8-20)27-12-2-3-17-15-18(23(25)26)4-9-22(17)29/h2-9,15,21,24,27,29H,10-14H2,1H3,(H3,25,26)/b3-2?,24-16+
InChIKeySVRCLPASEYFVHT-UAUZSOJMSA-N
XLogP3.64
TPSA118.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide
CID 73437150
4-hydroxy-3-[(E)-3-(3-piperidin-4-yloxyanilino)prop-1-enyl]benzenecarboximidamide
CID 139942265
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide
CID 139942319
ethyl 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 135794249
N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
CID 22083118
4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 139942355
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
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide (CID 139942269) is 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(C=CCNc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.
What is the InChIKey of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The InChIKey is SVRCLPASEYFVHT-UAUZSOJMSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(24)28-13-10-21(11-14-28)30-20-7-5-19(6-8-20)27-12-2-3-17-15-18(23(25)26)4-9-22(17)29/h2-9,15,21,24,27,29H,10-14H2,1H3,(H3,25,26)/b3-2?,24-16+.
What are the key properties of 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide has a molecular weight of 407.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 139942269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).