1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide

C20H34IN3O2 — CID 111641299

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-16(18-7-9-19(24-3)10-8-18)11-13-23-20(21-2)22-12-4-14-25-15-17-5-6-17;/h7-10,16-17H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyABWPBMDJVSTYDB-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.79
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111641299) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
PubChem CID111641299
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-16(18-7-9-19(24-3)10-8-18)11-13-23-20(21-2)22-12-4-14-25-15-17-5-6-17;/h7-10,16-17H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyABWPBMDJVSTYDB-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.79
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

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642845
N-cyclopropyl-4-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111640974
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111641494
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111392814
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786830
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
1-[2-(cyclopropylmethoxy)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111762055
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640612

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (CID 111641299) is 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCCC(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is ABWPBMDJVSTYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-16(18-7-9-19(24-3)10-8-18)11-13-23-20(21-2)22-12-4-14-25-15-17-5-6-17;/h7-10,16-17H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111641299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).