3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid

C23H28N4O2 — CID 142027924

IUPAC3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
SMILES[H]/N=C/c1cccc(-c2cc(CNCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)O)c2)c1
InChIInChI=1S/C23H28N4O2/c1-16(25)27-7-5-17(6-8-27)14-26-15-19-10-21(12-22(11-19)23(28)29)20-4-2-3-18(9-20)13-24/h2-4,9-13,17,24-26H,5-8,14-15H2,1H3,(H,28,29)/b24-13+,25-16+
InChIKeyQSDFBFJFVSMKNI-SMQVFWRZSA-N
MW392.50 g/mol
LogP3.85
Rot. Bonds7

About 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid

3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid (PubChem CID 142027924) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
PubChem CID142027924
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
SMILES[H]/N=C/c1cccc(-c2cc(CNCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)O)c2)c1
InChIInChI=1S/C23H28N4O2/c1-16(25)27-7-5-17(6-8-27)14-26-15-19-10-21(12-22(11-19)23(28)29)20-4-2-3-18(9-20)13-24/h2-4,9-13,17,24-26H,5-8,14-15H2,1H3,(H,28,29)/b24-13+,25-16+
InChIKeyQSDFBFJFVSMKNI-SMQVFWRZSA-N
XLogP3.85
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 142651650
3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
CID 139798642
3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 91186735
3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
CID 20637142
3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
CID 20637088
methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
CID 139798605
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride
CID 10142597
methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
CID 139798655
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 10281034
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid?
The IUPAC name of 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid (CID 142027924) is 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid.
What is the SMILES notation for 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid?
The canonical SMILES for 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid is [H]/N=C/c1cccc(-c2cc(CNCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid?
The InChIKey is QSDFBFJFVSMKNI-SMQVFWRZSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16(25)27-7-5-17(6-8-27)14-26-15-19-10-21(12-22(11-19)23(28)29)20-4-2-3-18(9-20)13-24/h2-4,9-13,17,24-26H,5-8,14-15H2,1H3,(H,28,29)/b24-13+,25-16+.
What are the key properties of 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid?
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid has a molecular weight of 392.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid is sourced from PubChem (CID 142027924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).