1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

C21H34IN3O2 — CID 111392532

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C21H33N3O2.HI/c1-22-20(23-12-5-13-26-16-18-8-9-18)24-17-21(10-14-25-15-11-21)19-6-3-2-4-7-19;/h2-4,6-7,18H,5,8-17H2,1H3,(H2,22,23,24);1H
InChIKeyROEVDRFYKULDKD-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.33
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111392532) has the molecular formula C21H34IN3O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111392532
Molecular FormulaC21H34IN3O2
Molecular Weight487.43 g/mol
Exact Mass487.17
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C21H33N3O2.HI/c1-22-20(23-12-5-13-26-16-18-8-9-18)24-17-21(10-14-25-15-11-21)19-6-3-2-4-7-19;/h2-4,6-7,18H,5,8-17H2,1H3,(H2,22,23,24);1H
InChIKeyROEVDRFYKULDKD-UHFFFAOYSA-N
XLogP3.33
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.33
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-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111392422
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111392423
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111648240
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111942710
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111644422
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407444
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111406142

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111392532) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCC1(c2ccccc2)CCOCC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ROEVDRFYKULDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.HI/c1-22-20(23-12-5-13-26-16-18-8-9-18)24-17-21(10-14-25-15-11-21)19-6-3-2-4-7-19;/h2-4,6-7,18H,5,8-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111392532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).