2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride

C20H23ClN4O3 — CID 18933509

IUPAC2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCN(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C20H22N4O3.ClH/c21-19(22)16-5-1-14(2-6-16)15-3-7-17(8-4-15)20(27)24-11-9-23(10-12-24)13-18(25)26;/h1-8H,9-13H2,(H3,21,22)(H,25,26);1H
InChIKeyPAKPXIUYTUIHMY-UHFFFAOYSA-N
MW402.88 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride

2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride (PubChem CID 18933509) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
PubChem CID18933509
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCN(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C20H22N4O3.ClH/c21-19(22)16-5-1-14(2-6-16)15-3-7-17(8-4-15)20(27)24-11-9-23(10-12-24)13-18(25)26;/h1-8H,9-13H2,(H3,21,22)(H,25,26);1H
InChIKeyPAKPXIUYTUIHMY-UHFFFAOYSA-N
XLogP1.90
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.90
H-Bond Donors ≤ 53
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

2-[4-(4-carbamoylbenzoyl)piperazin-1-yl]acetic acid
CID 43521327
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
CID 22975608
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 67879973
4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 18382168
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 174431704

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride (CID 18933509) is 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCN(CC(=O)O)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride?
The InChIKey is PAKPXIUYTUIHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c21-19(22)16-5-1-14(2-6-16)15-3-7-17(8-4-15)20(27)24-11-9-23(10-12-24)13-18(25)26;/h1-8H,9-13H2,(H3,21,22)(H,25,26);1H.
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride?
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 18933509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).