2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine

C24H28N6O — CID 134227263

IUPAC2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\C/C=C/CCC1CCN(C(=O)c2ccccc2)CC1)Nc1ccncc1
InChIInChI=1S/C24H28N6O/c25-19-28-24(29-22-10-15-26-16-11-22)27-14-6-2-3-7-20-12-17-30(18-13-20)23(31)21-8-4-1-5-9-21/h1-2,4-6,8-11,15-16,20H,3,7,12-14,17-18H2,(H2,26,27,28,29)/b6-2+
InChIKeyXUVPZLPRJFHWRG-QHHAFSJGSA-N
MW416.53 g/mol
LogP3.81
Rot. Bonds7

About 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine

2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 134227263) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID134227263
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\C/C=C/CCC1CCN(C(=O)c2ccccc2)CC1)Nc1ccncc1
InChIInChI=1S/C24H28N6O/c25-19-28-24(29-22-10-15-26-16-11-22)27-14-6-2-3-7-20-12-17-30(18-13-20)23(31)21-8-4-1-5-9-21/h1-2,4-6,8-11,15-16,20H,3,7,12-14,17-18H2,(H2,26,27,28,29)/b6-2+
InChIKeyXUVPZLPRJFHWRG-QHHAFSJGSA-N
XLogP3.81
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
CID 168813843
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008
1-cyano-2-[[4-[3-(morpholine-4-carbonyl)phenyl]sulfinylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 90013036
3-(1-benzoylpiperidin-4-yl)-N-(4-fluorophenyl)propanamide
CID 91913390
N'-(2-cyanophenyl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786297
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
N-pyridin-4-yl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 41373176
[4-(ethylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 80552437
3-(1-benzoylpiperidin-4-yl)-N-(3-fluorophenyl)propanamide
CID 91913383
N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 71786309
[4-(phenoxymethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638786
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
CID 143831521

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine (CID 134227263) is 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\C/C=C/CCC1CCN(C(=O)c2ccccc2)CC1)Nc1ccncc1.
What is the InChIKey of 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is XUVPZLPRJFHWRG-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H28N6O/c25-19-28-24(29-22-10-15-26-16-11-22)27-14-6-2-3-7-20-12-17-30(18-13-20)23(31)21-8-4-1-5-9-21/h1-2,4-6,8-11,15-16,20H,3,7,12-14,17-18H2,(H2,26,27,28,29)/b6-2+.
What are the key properties of 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 416.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(1-benzoylpiperidin-4-yl)pent-2-enyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 134227263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).