phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride

C15H22ClN3O2 — CID 70508389

IUPACphenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2)CC1
InChIInChI=1S/C15H21N3O2.ClH/c16-15(17)18-10-8-12(9-11-18)6-7-14(19)20-13-4-2-1-3-5-13;/h1-5,12H,6-11H2,(H3,16,17);1H
InChIKeyURXANSQPPFZIJY-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.40
Rot. Bonds4

About phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride

phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride (PubChem CID 70508389) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namephenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
PubChem CID70508389
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Namephenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2)CC1
InChIInChI=1S/C15H21N3O2.ClH/c16-15(17)18-10-8-12(9-11-18)6-7-14(19)20-13-4-2-1-3-5-13;/h1-5,12H,6-11H2,(H3,16,17);1H
InChIKeyURXANSQPPFZIJY-UHFFFAOYSA-N
XLogP2.40
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 13188154
(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate
CID 15583522
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70509856
phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 88720114
[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 173425053
(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride
CID 139645049
(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 13289619
(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate
CID 139645050
phenyl 4-propylpiperidine-1-carboxylate
CID 64591892
4-(3-amino-3-iminopropyl)piperidine-1-carboximidamide
CID 142657807
4-(2-fluoroethyl)piperidine-1-carboximidamide
CID 121201056
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The IUPAC name of phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride (CID 70508389) is phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride.
What is the SMILES notation for phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The canonical SMILES for phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride is Cl.[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
The InChIKey is URXANSQPPFZIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.ClH/c16-15(17)18-10-8-12(9-11-18)6-7-14(19)20-13-4-2-1-3-5-13;/h1-5,12H,6-11H2,(H3,16,17);1H.
What are the key properties of phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride?
phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 70508389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).