2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide

C18H39IN4O — CID 111392852

IUPAC2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCCCN(CC)CC.I
InChIInChI=1S/C18H38N4O.HI/c1-4-19-18(20-12-7-8-14-22(5-2)6-3)21-13-9-15-23-16-17-10-11-17;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyHYYDBKXDZCCZNI-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.10
Rot. Bonds14

About 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide

2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide (PubChem CID 111392852) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
PubChem CID111392852
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCCCN(CC)CC.I
InChIInChI=1S/C18H38N4O.HI/c1-4-19-18(20-12-7-8-14-22(5-2)6-3)21-13-9-15-23-16-17-10-11-17;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyHYYDBKXDZCCZNI-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(cyclopropylmethoxy)propyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111392380
1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine
CID 111391801
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644682
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111391243
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111390694
1-[3-(diethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405703
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111393165
2-[3-(diethylamino)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897154

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide (CID 111392852) is 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCOCC1CC1)NCCCCN(CC)CC.I.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide?
The InChIKey is HYYDBKXDZCCZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-4-19-18(20-12-7-8-14-22(5-2)6-3)21-13-9-15-23-16-17-10-11-17;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide?
2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.10, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111392852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).