1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C16H29IN4 — CID 111001106

IUPAC1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccccc1)NC(C)C(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-13(2)14(3)20-16(17-4)19-12-8-11-18-15-9-6-5-7-10-15;/h5-7,9-10,13-14,18H,8,11-12H2,1-4H3,(H2,17,19,20);1H
InChIKeyGKZPEBINMOCUDG-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.32
Rot. Bonds7

About 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111001106) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111001106
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCCNc1ccccc1)NC(C)C(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-13(2)14(3)20-16(17-4)19-12-8-11-18-15-9-6-5-7-10-15;/h5-7,9-10,13-14,18H,8,11-12H2,1-4H3,(H2,17,19,20);1H
InChIKeyGKZPEBINMOCUDG-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': '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-(3-methylbutan-2-yl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111001612
1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343872
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
1-(3-anilinopropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963344
2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111001348
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000978
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782
1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111088199

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111001106) is 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCCCNc1ccccc1)NC(C)C(C)C.I.
What is the InChIKey of 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is GKZPEBINMOCUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-13(2)14(3)20-16(17-4)19-12-8-11-18-15-9-6-5-7-10-15;/h5-7,9-10,13-14,18H,8,11-12H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;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-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111001106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).