3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide

C23H31N5 — CID 22983146

IUPAC3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(C)cc(CNCC3CCN(/C(C)=N/[H])CC3)c2)c1
InChIInChI=1S/C23H31N5/c1-16-10-19(15-27-14-18-6-8-28(9-7-18)17(2)24)12-22(11-16)20-4-3-5-21(13-20)23(25)26/h3-5,10-13,18,24,27H,6-9,14-15H2,1-2H3,(H3,25,26)/b24-17+
InChIKeyWDHYRAGVBGDKKO-JJIBRWJFSA-N
MW377.54 g/mol
LogP3.74
Rot. Bonds6

About 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide

3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide (PubChem CID 22983146) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
PubChem CID22983146
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC Name3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(C)cc(CNCC3CCN(/C(C)=N/[H])CC3)c2)c1
InChIInChI=1S/C23H31N5/c1-16-10-19(15-27-14-18-6-8-28(9-7-18)17(2)24)12-22(11-16)20-4-3-5-21(13-20)23(25)26/h3-5,10-13,18,24,27H,6-9,14-15H2,1-2H3,(H3,25,26)/b24-17+
InChIKeyWDHYRAGVBGDKKO-JJIBRWJFSA-N
XLogP3.74
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[(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-[[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
2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride
CID 146158164
3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 91186735
methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
CID 139798650
3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
CID 139798642
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
CID 139798655
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-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide (CID 22983146) is 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cc(C)cc(CNCC3CCN(/C(C)=N/[H])CC3)c2)c1.
What is the InChIKey of 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide?
The InChIKey is WDHYRAGVBGDKKO-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H31N5/c1-16-10-19(15-27-14-18-6-8-28(9-7-18)17(2)24)12-22(11-16)20-4-3-5-21(13-20)23(25)26/h3-5,10-13,18,24,27H,6-9,14-15H2,1-2H3,(H3,25,26)/b24-17+.
What are the key properties of 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide?
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide has a molecular weight of 377.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide is sourced from PubChem (CID 22983146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).