(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate

C16H20N4O2 — CID 13188154

IUPAC(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
SMILES[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H20N4O2/c17-11-13-1-4-14(5-2-13)22-15(21)6-3-12-7-9-20(10-8-12)16(18)19/h1-2,4-5,12H,3,6-10H2,(H3,18,19)
InChIKeyCQNHPAJRGRPFJU-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.85
Rot. Bonds4

About (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate

(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate (PubChem CID 13188154) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
PubChem CID13188154
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
SMILES[H]/N=C(\N)N1CCC(CCC(=O)Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H20N4O2/c17-11-13-1-4-14(5-2-13)22-15(21)6-3-12-7-9-20(10-8-12)16(18)19/h1-2,4-5,12H,3,6-10H2,(H3,18,19)
InChIKeyCQNHPAJRGRPFJU-UHFFFAOYSA-N
XLogP1.85
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.85
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70508389
(4-methylphenyl) 4-(1-carbamimidoylpiperidin-4-yl)butanoate
CID 15583522
phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 88720114
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70509856
(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 13289619
[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 173425053
(4-cyanophenyl) 4-bromobutanoate
CID 532372
4-(3-amino-3-iminopropyl)piperidine-1-carboximidamide
CID 142657807
4-(2-fluoroethyl)piperidine-1-carboximidamide
CID 121201056
(4-cyanophenyl) propanoate
CID 643285
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
(4-benzylphenyl) 3-(4-carbamimidoylcyclohexyl)propanoate;hydrochloride
CID 139645049

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The IUPAC name of (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate (CID 13188154) is (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The canonical SMILES for (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate is [H]/N=C(\N)N1CCC(CCC(=O)Oc2ccc(C#N)cc2)CC1.
What is the InChIKey of (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The InChIKey is CQNHPAJRGRPFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-11-13-1-4-14(5-2-13)22-15(21)6-3-12-7-9-20(10-8-12)16(18)19/h1-2,4-5,12H,3,6-10H2,(H3,18,19).
What are the key properties of (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate has a molecular weight of 300.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate is sourced from PubChem (CID 13188154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).