1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

C19H35IN4 — CID 111195457

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1ccccc1CN(C)C.I
InChIInChI=1S/C19H34N4.HI/c1-6-7-8-11-16(2)22-19(20-3)21-14-17-12-9-10-13-18(17)15-23(4)5;/h9-10,12-13,16H,6-8,11,14-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyXLEIJBKHKVFMMU-UHFFFAOYSA-N
MW446.42 g/mol
LogP4.00
Rot. Bonds9

About 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111195457) has the molecular formula C19H35IN4 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111195457
Molecular FormulaC19H35IN4
Molecular Weight446.42 g/mol
Exact Mass446.19
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1ccccc1CN(C)C.I
InChIInChI=1S/C19H34N4.HI/c1-6-7-8-11-16(2)22-19(20-3)21-14-17-12-9-10-13-18(17)15-23(4)5;/h9-10,12-13,16H,6-8,11,14-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyXLEIJBKHKVFMMU-UHFFFAOYSA-N
XLogP4.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 54.00
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-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002438
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212345
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111212500
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978989
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212928
1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111195518
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
2-methyl-1-octan-2-yl-3-(pyridin-2-ylmethyl)guanidine
CID 111212533
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (CID 111195457) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCc1ccccc1CN(C)C.I.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is XLEIJBKHKVFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4.HI/c1-6-7-8-11-16(2)22-19(20-3)21-14-17-12-9-10-13-18(17)15-23(4)5;/h9-10,12-13,16H,6-8,11,14-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 446.42 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111195457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).