1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide

C18H30IN3O — CID 110951755

IUPAC1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)N(C)Cc1ccccc1.I
InChIInChI=1S/C18H29N3O.HI/c1-3-19-18(20-12-7-13-22-15-17-10-11-17)21(2)14-16-8-5-4-6-9-16;/h4-6,8-9,17H,3,7,10-15H2,1-2H3,(H,19,20);1H
InChIKeyGZLVFMYAJZTQHD-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.52
Rot. Bonds9

About 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide

1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 110951755) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID110951755
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)N(C)Cc1ccccc1.I
InChIInChI=1S/C18H29N3O.HI/c1-3-19-18(20-12-7-13-22-15-17-10-11-17)21(2)14-16-8-5-4-6-9-16;/h4-6,8-9,17H,3,7,10-15H2,1-2H3,(H,19,20);1H
InChIKeyGZLVFMYAJZTQHD-UHFFFAOYSA-N
XLogP3.52
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.52
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'}

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Related Compounds

2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285375
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
1-benzyl-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951647
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 110951121
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111294420
2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109455890

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 110951755) is 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCCOCC1CC1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is GZLVFMYAJZTQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-3-19-18(20-12-7-13-22-15-17-10-11-17)21(2)14-16-8-5-4-6-9-16;/h4-6,8-9,17H,3,7,10-15H2,1-2H3,(H,19,20);1H.
What are the key properties of 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110951755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).