1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

C22H36N6O — CID 109483879

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H36N6O/c1-4-5-6-7-10-15-26(3)22(23-2)25-14-12-21(29)28-18-16-27(17-19-28)20-11-8-9-13-24-20/h4,8-9,11,13H,1,5-7,10,12,14-19H2,2-3H3,(H,23,25)
InChIKeyMSMOSJVNGDBOBW-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.37
Rot. Bonds10

About 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 109483879) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID109483879
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H36N6O/c1-4-5-6-7-10-15-26(3)22(23-2)25-14-12-21(29)28-18-16-27(17-19-28)20-11-8-9-13-24-20/h4,8-9,11,13H,1,5-7,10,12,14-19H2,2-3H3,(H,23,25)
InChIKeyMSMOSJVNGDBOBW-UHFFFAOYSA-N
XLogP2.37
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine 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

1-hept-6-enyl-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109484528
3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483783
7-amino-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]heptanamide;dihydrochloride
CID 119870734
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 109482972
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483492
2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 109483309
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325503
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
2-[3-(dimethylamino)propylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108995090
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (CID 109483879) is 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is C=CCCCCCN(C)/C(=N\C)NCCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is MSMOSJVNGDBOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-4-5-6-7-10-15-26(3)22(23-2)25-14-12-21(29)28-18-16-27(17-19-28)20-11-8-9-13-24-20/h4,8-9,11,13H,1,5-7,10,12,14-19H2,2-3H3,(H,23,25).
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 400.57 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 109483879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).