3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid

C23H25N5O4 — CID 142651650

IUPAC3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc(CNCC3CCN(n4c(=O)c4=O)CC3)cc(C(=O)O)c2)c1
InChIInChI=1S/C23H25N5O4/c24-20(25)17-3-1-2-16(10-17)18-8-15(9-19(11-18)23(31)32)13-26-12-14-4-6-27(7-5-14)28-21(29)22(28)30/h1-3,8-11,14,26H,4-7,12-13H2,(H3,24,25)(H,31,32)
InChIKeyLQANUSDTWHDDII-UHFFFAOYSA-N
MW435.48 g/mol
LogP0.87
Rot. Bonds8

About 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid

3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid (PubChem CID 142651650) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid
PubChem CID142651650
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc(CNCC3CCN(n4c(=O)c4=O)CC3)cc(C(=O)O)c2)c1
InChIInChI=1S/C23H25N5O4/c24-20(25)17-3-1-2-16(10-17)18-8-15(9-19(11-18)23(31)32)13-26-12-14-4-6-27(7-5-14)28-21(29)22(28)30/h1-3,8-11,14,26H,4-7,12-13H2,(H3,24,25)(H,31,32)
InChIKeyLQANUSDTWHDDII-UHFFFAOYSA-N
XLogP0.87
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 91186735
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
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
zinc;[3-[3-methoxycarbonyl-5-[(piperidin-4-ylmethylamino)methyl]phenyl]benzenecarboximidoyl]azanide;chloride;hydrochloride
CID 10142597
N-[[4-(aminomethyl)-4-phenylcyclohexyl]methyl]-2-[(3-carbamimidoylphenyl)methylamino]acetamide
CID 22716866
3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
CID 20637088
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid
CID 18392249

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid (CID 142651650) is 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid is [H]/N=C(\N)c1cccc(-c2cc(CNCC3CCN(n4c(=O)c4=O)CC3)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid?
The InChIKey is LQANUSDTWHDDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c24-20(25)17-3-1-2-16(10-17)18-8-15(9-19(11-18)23(31)32)13-26-12-14-4-6-27(7-5-14)28-21(29)22(28)30/h1-3,8-11,14,26H,4-7,12-13H2,(H3,24,25)(H,31,32).
What are the key properties of 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid?
3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 142651650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).