1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C19H38N4 — CID 109483867

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C19H38N4/c1-6-7-8-9-10-13-22(5)19(20-4)21-15-18-12-11-14-23(16-18)17(2)3/h6,17-18H,1,7-16H2,2-5H3,(H,20,21)
InChIKeyORCWBLKNSPLYOG-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.36
Rot. Bonds9

About 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 109483867) has the molecular formula C19H38N4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID109483867
Molecular FormulaC19H38N4
Molecular Weight322.54 g/mol
Exact Mass322.31
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C19H38N4/c1-6-7-8-9-10-13-22(5)19(20-4)21-15-18-12-11-14-23(16-18)17(2)3/h6,17-18H,1,7-16H2,2-5H3,(H,20,21)
InChIKeyORCWBLKNSPLYOG-UHFFFAOYSA-N
XLogP3.36
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-hept-6-enyl-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 109483656
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109385383
1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498685
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111293369
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111272852
3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109484274
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 75418999
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111286363
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111282654
1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110916701
N',3-dimethyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-1-carboximidamide
CID 111144878

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 109483867) is 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C=CCCCCCN(C)/C(=N\C)NCC1CCCN(C(C)C)C1.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is ORCWBLKNSPLYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4/c1-6-7-8-9-10-13-22(5)19(20-4)21-15-18-12-11-14-23(16-18)17(2)3/h6,17-18H,1,7-16H2,2-5H3,(H,20,21).
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 322.54 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 109483867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).