1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide

C16H29IN4 — CID 111226682

IUPAC1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-5-11-18-16(17-4)19-12-15(13(2)3)20-14-9-7-6-8-10-14;/h6-10,13,15,20H,5,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyWPVFSLOATDFQPV-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.32
Rot. Bonds7

About 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide

1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111226682) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111226682
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-5-11-18-16(17-4)19-12-15(13(2)3)20-14-9-7-6-8-10-14;/h6-10,13,15,20H,5,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyWPVFSLOATDFQPV-UHFFFAOYSA-N
XLogP3.32
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475000
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343583
1-(2-anilino-3-methylbutyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353426
1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971022
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111960991
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186
1-(2-anilino-3-methylbutyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536051
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782695
1-[2-(diethylamino)-3-phenylpropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228014
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide (CID 111226682) is 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCC(Nc1ccccc1)C(C)C.I.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is WPVFSLOATDFQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-5-11-18-16(17-4)19-12-15(13(2)3)20-14-9-7-6-8-10-14;/h6-10,13,15,20H,5,11-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide?
1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111226682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).