1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide

C16H27IN4O — CID 111089846

IUPAC1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCNc1ccc(C/N=C(\N)NCC2CCC2)cc1.I
InChIInChI=1S/C16H26N4O.HI/c1-21-10-9-18-15-7-5-14(6-8-15)12-20-16(17)19-11-13-3-2-4-13;/h5-8,13,18H,2-4,9-12H2,1H3,(H3,17,19,20);1H
InChIKeyDRGCVDXBZSSCHQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.57
Rot. Bonds8

About 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111089846) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
PubChem CID111089846
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCNc1ccc(C/N=C(\N)NCC2CCC2)cc1.I
InChIInChI=1S/C16H26N4O.HI/c1-21-10-9-18-15-7-5-14(6-8-15)12-20-16(17)19-11-13-3-2-4-13;/h5-8,13,18H,2-4,9-12H2,1H3,(H3,17,19,20);1H
InChIKeyDRGCVDXBZSSCHQ-UHFFFAOYSA-N
XLogP2.57
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.57
H-Bond Donors ≤ 53
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

2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111089820
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111089808
N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061536
1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052075
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 111048600
2-[(4-bromo-3-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111086716
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039023
1-(cyclobutylmethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100969

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide (CID 111089846) is 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide is COCCNc1ccc(C/N=C(\N)NCC2CCC2)cc1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DRGCVDXBZSSCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-21-10-9-18-15-7-5-14(6-8-15)12-20-16(17)19-11-13-3-2-4-13;/h5-8,13,18H,2-4,9-12H2,1H3,(H3,17,19,20);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111089846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).