3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid

C27H35N5O3 — CID 20637142

IUPAC3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc(CN(CC3CCN(/C(C)=N/[H])CC3)C(=O)CCC)cc(C(=O)O)c2)c1
InChIInChI=1S/C27H35N5O3/c1-3-5-25(33)32(16-19-8-10-31(11-9-19)18(2)28)17-20-12-23(15-24(13-20)27(34)35)21-6-4-7-22(14-21)26(29)30/h4,6-7,12-15,19,28H,3,5,8-11,16-17H2,1-2H3,(H3,29,30)(H,34,35)/b28-18+
InChIKeyWZSYHIKUGXSHLP-MTDXEUNCSA-N
MW477.61 g/mol
LogP4.17
Rot. Bonds9

About 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid

3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid (PubChem CID 20637142) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
PubChem CID20637142
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc(CN(CC3CCN(/C(C)=N/[H])CC3)C(=O)CCC)cc(C(=O)O)c2)c1
InChIInChI=1S/C27H35N5O3/c1-3-5-25(33)32(16-19-8-10-31(11-9-19)18(2)28)17-20-12-23(15-24(13-20)27(34)35)21-6-4-7-22(14-21)26(29)30/h4,6-7,12-15,19,28H,3,5,8-11,16-17H2,1-2H3,(H3,29,30)(H,34,35)/b28-18+
InChIKeyWZSYHIKUGXSHLP-MTDXEUNCSA-N
XLogP4.17
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.17
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-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
CID 20637088
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-(3-carbamimidoylphenyl)-5-[[[1-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 142651650
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
CID 139798642
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
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
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147

Frequently Asked Questions

What is the IUPAC name of 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid?
The IUPAC name of 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid (CID 20637142) is 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid.
What is the SMILES notation for 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid?
The canonical SMILES for 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid is [H]/N=C(\N)c1cccc(-c2cc(CN(CC3CCN(/C(C)=N/[H])CC3)C(=O)CCC)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid?
The InChIKey is WZSYHIKUGXSHLP-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-3-5-25(33)32(16-19-8-10-31(11-9-19)18(2)28)17-20-12-23(15-24(13-20)27(34)35)21-6-4-7-22(14-21)26(29)30/h4,6-7,12-15,19,28H,3,5,8-11,16-17H2,1-2H3,(H3,29,30)(H,34,35)/b28-18+.
What are the key properties of 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid?
3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid has a molecular weight of 477.61 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid is sourced from PubChem (CID 20637142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).