ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate

C26H34N6O4 — CID 139942393

IUPACethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate
SMILES[H]/N=C(\C)N1CCC(/N=C(\N)c2cccc(NC(=O)CN(CC(=O)OCC)c3ccccc3O)c2)CC1
InChIInChI=1S/C26H34N6O4/c1-3-36-25(35)17-32(22-9-4-5-10-23(22)33)16-24(34)29-21-8-6-7-19(15-21)26(28)30-20-11-13-31(14-12-20)18(2)27/h4-10,15,20,27,33H,3,11-14,16-17H2,1-2H3,(H2,28,30)(H,29,34)/b27-18+
InChIKeyMKMLCMXNRNIQFL-OVVQPSECSA-N
MW494.60 g/mol
LogP2.57
Rot. Bonds9

About ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate

ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate (PubChem CID 139942393) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate
PubChem CID139942393
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Nameethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate
SMILES[H]/N=C(\C)N1CCC(/N=C(\N)c2cccc(NC(=O)CN(CC(=O)OCC)c3ccccc3O)c2)CC1
InChIInChI=1S/C26H34N6O4/c1-3-36-25(35)17-32(22-9-4-5-10-23(22)33)16-24(34)29-21-8-6-7-19(15-21)26(28)30-20-11-13-31(14-12-20)18(2)27/h4-10,15,20,27,33H,3,11-14,16-17H2,1-2H3,(H2,28,30)(H,29,34)/b27-18+
InChIKeyMKMLCMXNRNIQFL-OVVQPSECSA-N
XLogP2.57
TPSA144.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid
CID 139942254
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 139942288
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
ethyl 4-[acetyl-[2-(3-cyanoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 113165761
ethyl 1-[(3-acetamidophenyl)carbamoyl]piperidine-4-carboxylate
CID 108884066
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride
CID 18542803
ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 113180608
methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
CID 139798650
ethyl 4-[2-(3-acetamidoanilino)acetyl]piperazine-1-carboxylate
CID 109003894
N-amino-N'-(1-ethanimidoylpyrrolidin-3-yl)benzenecarboximidamide
CID 121400021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate (CID 139942393) is ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate is [H]/N=C(\C)N1CCC(/N=C(\N)c2cccc(NC(=O)CN(CC(=O)OCC)c3ccccc3O)c2)CC1.
What is the InChIKey of ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate?
The InChIKey is MKMLCMXNRNIQFL-OVVQPSECSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-3-36-25(35)17-32(22-9-4-5-10-23(22)33)16-24(34)29-21-8-6-7-19(15-21)26(28)30-20-11-13-31(14-12-20)18(2)27/h4-10,15,20,27,33H,3,11-14,16-17H2,1-2H3,(H2,28,30)(H,29,34)/b27-18+.
What are the key properties of ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate?
ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate has a molecular weight of 494.60 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate is sourced from PubChem (CID 139942393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).