2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide

C19H38IN3O — CID 109484579

IUPAC2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC1(CCOCC)CC1)NCC.I
InChIInChI=1S/C19H37N3O.HI/c1-5-8-9-10-11-15-22(4)18(20-6-2)21-17-19(12-13-19)14-16-23-7-3;/h5H,1,6-17H2,2-4H3,(H,20,21);1H
InChIKeyZSSHFHPKGIHEJZ-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.45
Rot. Bonds13

About 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide

2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide (PubChem CID 109484579) has the molecular formula C19H38IN3O and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
PubChem CID109484579
Molecular FormulaC19H38IN3O
Molecular Weight451.44 g/mol
Exact Mass451.21
IUPAC Name2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC1(CCOCC)CC1)NCC.I
InChIInChI=1S/C19H37N3O.HI/c1-5-8-9-10-11-15-22(4)18(20-6-2)21-17-19(12-13-19)14-16-23-7-3;/h5H,1,6-17H2,2-4H3,(H,20,21);1H
InChIKeyZSSHFHPKGIHEJZ-UHFFFAOYSA-N
XLogP4.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.45
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496903
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499230
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498855
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 109484567
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497899
N-cyclopropyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109484514
3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498544
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 109484377

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide (CID 109484579) is 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CC1(CCOCC)CC1)NCC.I.
What is the InChIKey of 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The InChIKey is ZSSHFHPKGIHEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O.HI/c1-5-8-9-10-11-15-22(4)18(20-6-2)21-17-19(12-13-19)14-16-23-7-3;/h5H,1,6-17H2,2-4H3,(H,20,21);1H.
What are the key properties of 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide has a molecular weight of 451.44 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109484579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).