1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide

C17H28IN3O — CID 111869309

IUPAC1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N/C)NCC2CC2)c1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-4-10-21-16-7-5-6-15(11-16)13-20-17(18-2)19-12-14-8-9-14;/h5-7,11,14H,3-4,8-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyAXBZHDMQLZFMJW-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.56
Rot. Bonds8

About 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide

1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111869309) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111869309
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N/C)NCC2CC2)c1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-4-10-21-16-7-5-6-15(11-16)13-20-17(18-2)19-12-14-8-9-14;/h5-7,11,14H,3-4,8-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyAXBZHDMQLZFMJW-UHFFFAOYSA-N
XLogP3.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377940
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161
1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
CID 111869560
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472789
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111262012
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409730
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874378
tert-butyl N-[2-[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884777

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide (CID 111869309) is 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide is CCCCOc1cccc(CN/C(=N/C)NCC2CC2)c1.I.
What is the InChIKey of 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is AXBZHDMQLZFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-4-10-21-16-7-5-6-15(11-16)13-20-17(18-2)19-12-14-8-9-14;/h5-7,11,14H,3-4,8-10,12-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide?
1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111869309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).