1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

C15H27IN4O — CID 110941949

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCc1ccc(CN(C)C)cc1.I
InChIInChI=1S/C15H26N4O.HI/c1-16-15(17-9-10-20-4)18-11-13-5-7-14(8-6-13)12-19(2)3;/h5-8H,9-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyBWJQRPCBMJZOOG-UHFFFAOYSA-N
MW406.31 g/mol
LogP1.68
Rot. Bonds7

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 110941949) has the molecular formula C15H27IN4O and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID110941949
Molecular FormulaC15H27IN4O
Molecular Weight406.31 g/mol
Exact Mass406.12
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCc1ccc(CN(C)C)cc1.I
InChIInChI=1S/C15H26N4O.HI/c1-16-15(17-9-10-20-4)18-11-13-5-7-14(8-6-13)12-19(2)3;/h5-8H,9-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyBWJQRPCBMJZOOG-UHFFFAOYSA-N
XLogP1.68
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 51.68
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161874
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345421
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978891
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975205
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243482
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377393
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (CID 110941949) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCOC)NCc1ccc(CN(C)C)cc1.I.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is BWJQRPCBMJZOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.HI/c1-16-15(17-9-10-20-4)18-11-13-5-7-14(8-6-13)12-19(2)3;/h5-8H,9-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 406.31 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110941949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).