2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine

C19H42N4O — CID 111970954

IUPAC2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCOCCC(C)C
InChIInChI=1S/C19H42N4O/c1-6-20-19(22-14-17-24-16-12-18(2)3)21-13-10-8-7-9-11-15-23(4)5/h18H,6-17H2,1-5H3,(H2,20,21,22)
InChIKeyDIJCBRDNOWWQTQ-UHFFFAOYSA-N
MW342.57 g/mol
LogP3.12
Rot. Bonds15

About 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine

2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 111970954) has the molecular formula C19H42N4O and a molecular weight of 342.57 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID111970954
Molecular FormulaC19H42N4O
Molecular Weight342.57 g/mol
Exact Mass342.34
IUPAC Name2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCOCCC(C)C
InChIInChI=1S/C19H42N4O/c1-6-20-19(22-14-17-24-16-12-18(2)3)21-13-10-8-7-9-11-15-23(4)5/h18H,6-17H2,1-5H3,(H2,20,21,22)
InChIKeyDIJCBRDNOWWQTQ-UHFFFAOYSA-N
XLogP3.12
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971717
2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895753
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 111970954) is 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine is CCN/C(=N\CCCCCCCN(C)C)NCCOCCC(C)C.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is DIJCBRDNOWWQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N4O/c1-6-20-19(22-14-17-24-16-12-18(2)3)21-13-10-8-7-9-11-15-23(4)5/h18H,6-17H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 342.57 g/mol, XLogP of 3.12, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 111970954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).