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

C23H29N5O2 — CID 91186735

IUPAC3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(CNCC3CCN(C/C=N/[H])CC3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C23H29N5O2/c24-7-10-28-8-5-16(6-9-28)14-27-15-17-11-20(13-21(12-17)23(29)30)18-1-3-19(4-2-18)22(25)26/h1-4,7,11-13,16,24,27H,5-6,8-10,14-15H2,(H3,25,26)(H,29,30)/b24-7+
InChIKeyAHABOLXACOWQTB-HCBMXOAHSA-N
MW407.52 g/mol
LogP2.79
Rot. Bonds9

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

3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid (PubChem CID 91186735) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid
PubChem CID91186735
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(CNCC3CCN(C/C=N/[H])CC3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C23H29N5O2/c24-7-10-28-8-5-16(6-9-28)14-27-15-17-11-20(13-21(12-17)23(29)30)18-1-3-19(4-2-18)22(25)26/h1-4,7,11-13,16,24,27H,5-6,8-10,14-15H2,(H3,25,26)(H,29,30)/b24-7+
InChIKeyAHABOLXACOWQTB-HCBMXOAHSA-N
XLogP2.79
TPSA126.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(2,3-dioxoaziridin-1-yl)piperidin-4-yl]methylamino]methyl]benzoic acid
CID 142651650
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
CID 142027924
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 63248566
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid (CID 91186735) is 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid is [H]/N=C(\N)c1ccc(-c2cc(CNCC3CCN(C/C=N/[H])CC3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid?
The InChIKey is AHABOLXACOWQTB-HCBMXOAHSA-N. The full InChI is InChI=1S/C23H29N5O2/c24-7-10-28-8-5-16(6-9-28)14-27-15-17-11-20(13-21(12-17)23(29)30)18-1-3-19(4-2-18)22(25)26/h1-4,7,11-13,16,24,27H,5-6,8-10,14-15H2,(H3,25,26)(H,29,30)/b24-7+.
What are the key properties of 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid?
3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid has a molecular weight of 407.52 g/mol, XLogP of 2.79, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamimidoylphenyl)-5-[[[1-(2-iminoethyl)piperidin-4-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 91186735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).