1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide

C17H31IN4 — CID 110954845

IUPAC1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1ccccc1.I
InChIInChI=1S/C17H30N4.HI/c1-15(2)21(4)13-9-8-12-19-17(18-3)20-14-16-10-6-5-7-11-16;/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyYERGNSRKVUSFLG-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.09
Rot. Bonds8

About 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide

1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide (PubChem CID 110954845) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
PubChem CID110954845
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1ccccc1.I
InChIInChI=1S/C17H30N4.HI/c1-15(2)21(4)13-9-8-12-19-17(18-3)20-14-16-10-6-5-7-11-16;/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyYERGNSRKVUSFLG-UHFFFAOYSA-N
XLogP3.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.09
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

2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111216996
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950133
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111177238
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898480
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016386
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide
CID 111227154
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111882777
1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110954041
1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 110951926

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide (CID 110954845) is 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide is C/N=C(\NCCCCN(C)C(C)C)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The InChIKey is YERGNSRKVUSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-15(2)21(4)13-9-8-12-19-17(18-3)20-14-16-10-6-5-7-11-16;/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide is sourced from PubChem (CID 110954845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).