1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C24H34IN3O3 — CID 111391698

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccc(OCc2ccccc2)c(OC)c1.I
InChIInChI=1S/C24H33N3O3.HI/c1-25-24(26-13-6-14-29-17-20-9-10-20)27-16-21-11-12-22(23(15-21)28-2)30-18-19-7-4-3-5-8-19;/h3-5,7-8,11-12,15,20H,6,9-10,13-14,16-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyDQSRCVGHJHVHIS-UHFFFAOYSA-N
MW539.46 g/mol
LogP4.37
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111391698) has the molecular formula C24H34IN3O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111391698
Molecular FormulaC24H34IN3O3
Molecular Weight539.46 g/mol
Exact Mass539.16
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccc(OCc2ccccc2)c(OC)c1.I
InChIInChI=1S/C24H33N3O3.HI/c1-25-24(26-13-6-14-29-17-20-9-10-20)27-16-21-11-12-22(23(15-21)28-2)30-18-19-7-4-3-5-8-19;/h3-5,7-8,11-12,15,20H,6,9-10,13-14,16-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyDQSRCVGHJHVHIS-UHFFFAOYSA-N
XLogP4.37
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646580
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-cyclopentyl-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991294
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111644190
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
3-(2-methoxyethoxymethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746799
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111200613
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644173

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111391698) is 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1ccc(OCc2ccccc2)c(OC)c1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DQSRCVGHJHVHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3.HI/c1-25-24(26-13-6-14-29-17-20-9-10-20)27-16-21-11-12-22(23(15-21)28-2)30-18-19-7-4-3-5-8-19;/h3-5,7-8,11-12,15,20H,6,9-10,13-14,16-18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111391698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).