3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride

C21H32ClN5O4 — CID 67690311

IUPAC3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3CCC(=O)O)CC2)cc1
InChIInChI=1S/C21H31N5O4.ClH/c22-21(23)15-1-4-17(5-2-15)25-9-11-26(12-10-25)18-7-8-24(14-20(29)30)13-16(18)3-6-19(27)28;/h1-2,4-5,16,18H,3,6-14H2,(H3,22,23)(H,27,28)(H,29,30);1H
InChIKeyUQTYWALIYAEEGZ-UHFFFAOYSA-N
MW453.97 g/mol
LogP1.15
Rot. Bonds8

About 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride

3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride (PubChem CID 67690311) has the molecular formula C21H32ClN5O4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
PubChem CID67690311
Molecular FormulaC21H32ClN5O4
Molecular Weight453.97 g/mol
Exact Mass453.21
IUPAC Name3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3CCC(=O)O)CC2)cc1
InChIInChI=1S/C21H31N5O4.ClH/c22-21(23)15-1-4-17(5-2-15)25-9-11-26(12-10-25)18-7-8-24(14-20(29)30)13-16(18)3-6-19(27)28;/h1-2,4-5,16,18H,3,6-14H2,(H3,22,23)(H,27,28)(H,29,30);1H
InChIKeyUQTYWALIYAEEGZ-UHFFFAOYSA-N
XLogP1.15
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 139707149
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride
CID 22444759
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 22444760
2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride
CID 67690391
2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 70061302
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 79938375
2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 70107858
tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate
CID 139707161
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid
CID 118760019
4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391597
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride (CID 67690311) is 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride?
The InChIKey is UQTYWALIYAEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4.ClH/c22-21(23)15-1-4-17(5-2-15)25-9-11-26(12-10-25)18-7-8-24(14-20(29)30)13-16(18)3-6-19(27)28;/h1-2,4-5,16,18H,3,6-14H2,(H3,22,23)(H,27,28)(H,29,30);1H.
What are the key properties of 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride?
3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride has a molecular weight of 453.97 g/mol, XLogP of 1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 67690311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).