1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide

C15H27IN4 — CID 110924966

IUPAC1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESCCNC(=NCCCN(C)c1ccccc1)NCC.I
InChIInChI=1S/C15H26N4.HI/c1-4-16-15(17-5-2)18-12-9-13-19(3)14-10-7-6-8-11-14;/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyNIPXHGAVIPDVCF-UHFFFAOYSA-N
MW390.31 g/mol
LogP2.71
Rot. Bonds7

About 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide

1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 110924966) has the molecular formula C15H27IN4 and a molecular weight of 390.31 g/mol. Its IUPAC name is 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
PubChem CID110924966
Molecular FormulaC15H27IN4
Molecular Weight390.31 g/mol
Exact Mass390.13
IUPAC Name1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESCCNC(=NCCCN(C)c1ccccc1)NCC.I
InChIInChI=1S/C15H26N4.HI/c1-4-16-15(17-5-2)18-12-9-13-19(3)14-10-7-6-8-11-14;/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyNIPXHGAVIPDVCF-UHFFFAOYSA-N
XLogP2.71
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.71
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-ethyl-3-(3-methoxypropyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110974626
2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 111151774
1-ethyl-2-[3-(N-methylanilino)propyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111953398
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111234572
1-ethyl-2-[4-(N-methylanilino)butyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961606
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(N-methylanilino)butyl]guanidine
CID 111665076
N-ethyl-N'-[3-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955759
1-ethyl-3-[4-(N-methylanilino)butyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178259
3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631761
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(N-methylanilino)propyl]guanidine
CID 111278119
2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135292
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide (CID 110924966) is 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide is CCNC(=NCCCN(C)c1ccccc1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The InChIKey is NIPXHGAVIPDVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.HI/c1-4-16-15(17-5-2)18-12-9-13-19(3)14-10-7-6-8-11-14;/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 390.31 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110924966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).