1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

C16H30IN5 — CID 111159082

IUPAC1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccnc(N(C)C)c1)NCC.I
InChIInChI=1S/C16H29N5.HI/c1-6-8-11-21(5)16(17-7-2)19-13-14-9-10-18-15(12-14)20(3)4;/h9-10,12H,6-8,11,13H2,1-5H3,(H,17,19);1H
InChIKeySFDRRSGFXRPHEN-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.96
Rot. Bonds7

About 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111159082) has the molecular formula C16H30IN5 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111159082
Molecular FormulaC16H30IN5
Molecular Weight419.36 g/mol
Exact Mass419.15
IUPAC Name1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccnc(N(C)C)c1)NCC.I
InChIInChI=1S/C16H29N5.HI/c1-6-8-11-21(5)16(17-7-2)19-13-14-9-10-18-15(12-14)20(3)4;/h9-10,12H,6-8,11,13H2,1-5H3,(H,17,19);1H
InChIKeySFDRRSGFXRPHEN-UHFFFAOYSA-N
XLogP2.96
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110950563
1-butyl-3-ethyl-1-methyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158084
1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158118
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158044
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955351
1-butyl-2-[(3-cyanophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111160353
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111868897
1-butyl-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-1-methylguanidine
CID 111159419
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973738

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111159082) is 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/Cc1ccnc(N(C)C)c1)NCC.I.
What is the InChIKey of 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is SFDRRSGFXRPHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5.HI/c1-6-8-11-21(5)16(17-7-2)19-13-14-9-10-18-15(12-14)20(3)4;/h9-10,12H,6-8,11,13H2,1-5H3,(H,17,19);1H.
What are the key properties of 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 419.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111159082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).