pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride

C26H34ClN3O3 — CID 67879973

IUPACpentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCC(CC(=O)OC(CC)CC)CC3)cc2)cc1
InChIInChI=1S/C26H33N3O3.ClH/c1-3-23(4-2)32-24(30)17-18-13-15-29(16-14-18)26(31)22-11-7-20(8-12-22)19-5-9-21(10-6-19)25(27)28;/h5-12,18,23H,3-4,13-17H2,1-2H3,(H3,27,28);1H
InChIKeyHBNXAYYSKYGJFU-UHFFFAOYSA-N
MW472.03 g/mol
LogP5.03
Rot. Bonds8

About pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride

pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride (PubChem CID 67879973) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride.

Molecular Properties

Compound Namepentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
PubChem CID67879973
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Namepentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCC(CC(=O)OC(CC)CC)CC3)cc2)cc1
InChIInChI=1S/C26H33N3O3.ClH/c1-3-23(4-2)32-24(30)17-18-13-15-29(16-14-18)26(31)22-11-7-20(8-12-22)19-5-9-21(10-6-19)25(27)28;/h5-12,18,23H,3-4,13-17H2,1-2H3,(H3,27,28);1H
InChIKeyHBNXAYYSKYGJFU-UHFFFAOYSA-N
XLogP5.03
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;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

methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate
CID 139633151
(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate
CID 67879918
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate
CID 19391542
ethyl 3-[3-(4-carbamimidoylbenzoyl)-3-azaspiro[5.5]undecan-9-yl]propanoate
CID 22975768
methyl 2-[1-[4-[5-(aminomethyl)-2-pyridinyl]benzoyl]piperidin-4-yl]acetate
CID 19419547
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 174431704
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetamide
CID 54989392
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
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 pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride?
The IUPAC name of pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride (CID 67879973) is pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride.
What is the SMILES notation for pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride?
The canonical SMILES for pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(C(=O)N3CCC(CC(=O)OC(CC)CC)CC3)cc2)cc1.
What is the InChIKey of pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride?
The InChIKey is HBNXAYYSKYGJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.ClH/c1-3-23(4-2)32-24(30)17-18-13-15-29(16-14-18)26(31)22-11-7-20(8-12-22)19-5-9-21(10-6-19)25(27)28;/h5-12,18,23H,3-4,13-17H2,1-2H3,(H3,27,28);1H.
What are the key properties of pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride?
pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride has a molecular weight of 472.03 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride is sourced from PubChem (CID 67879973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).