1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

C18H30IN3O3 — CID 111393334

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCCOCC1CC1.I
InChIInChI=1S/C18H29N3O3.HI/c1-3-19-18(20-10-5-11-24-13-14-8-9-14)21-12-15-6-4-7-16(23-2)17(15)22;/h4,6-7,14,22H,3,5,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyJBEQARCAILQIMM-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.89
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111393334) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111393334
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NCCCOCC1CC1.I
InChIInChI=1S/C18H29N3O3.HI/c1-3-19-18(20-10-5-11-24-13-14-8-9-14)21-12-15-6-4-7-16(23-2)17(15)22;/h4,6-7,14,22H,3,5,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyJBEQARCAILQIMM-UHFFFAOYSA-N
XLogP2.89
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111398389
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111391270
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111986047
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265085
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249688
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethylguanidine
CID 111390527
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111503608
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111576886

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111393334) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NCCCOCC1CC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JBEQARCAILQIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-3-19-18(20-10-5-11-24-13-14-8-9-14)21-12-15-6-4-7-16(23-2)17(15)22;/h4,6-7,14,22H,3,5,8-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).