3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid

C25H30N4O5 — CID 139798642

IUPAC3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
SMILES[H]/N=C(\NC(=O)OC)c1cccc(-c2cc(OCCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)O)c2)c1
InChIInChI=1S/C25H30N4O5/c1-16(26)29-9-6-17(7-10-29)8-11-34-22-14-20(13-21(15-22)24(30)31)18-4-3-5-19(12-18)23(27)28-25(32)33-2/h3-5,12-15,17,26H,6-11H2,1-2H3,(H,30,31)(H2,27,28,32)/b26-16+
InChIKeyADZCXZWERSMQMQ-WGOQTCKBSA-N
MW466.54 g/mol
LogP4.21
Rot. Bonds7

About 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid

3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid (PubChem CID 139798642) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
PubChem CID139798642
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
SMILES[H]/N=C(\NC(=O)OC)c1cccc(-c2cc(OCCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)O)c2)c1
InChIInChI=1S/C25H30N4O5/c1-16(26)29-9-6-17(7-10-29)8-11-34-22-14-20(13-21(15-22)24(30)31)18-4-3-5-19(12-18)23(27)28-25(32)33-2/h3-5,12-15,17,26H,6-11H2,1-2H3,(H,30,31)(H2,27,28,32)/b26-16+
InChIKeyADZCXZWERSMQMQ-WGOQTCKBSA-N
XLogP4.21
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
CID 139798605
methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
CID 139798655
3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
CID 20637088
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
CID 142027924
3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
CID 20637142
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
[4-[2-(3-fluorophenoxy)ethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 53037993
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
3-methoxy-1-[4-(2-phenoxyethyl)piperidin-1-yl]propan-1-one
CID 53150681
pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
CID 140533079

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid?
The IUPAC name of 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid (CID 139798642) is 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid?
The canonical SMILES for 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid is [H]/N=C(\NC(=O)OC)c1cccc(-c2cc(OCCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid?
The InChIKey is ADZCXZWERSMQMQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-16(26)29-9-6-17(7-10-29)8-11-34-22-14-20(13-21(15-22)24(30)31)18-4-3-5-19(12-18)23(27)28-25(32)33-2/h3-5,12-15,17,26H,6-11H2,1-2H3,(H,30,31)(H2,27,28,32)/b26-16+.
What are the key properties of 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid?
3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid is sourced from PubChem (CID 139798642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).