2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H29IN6 — CID 111904512

IUPAC2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1ccccc1)NCCCn1cccn1.I
InChIInChI=1S/C18H28N6.HI/c1-19-18(21-12-7-15-24-16-8-13-22-24)20-11-6-14-23(2)17-9-4-3-5-10-17;/h3-5,8-10,13,16H,6-7,11-12,14-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyJNIJCEDYNLDUDR-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.58
Rot. Bonds9

About 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904512) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904512
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1ccccc1)NCCCn1cccn1.I
InChIInChI=1S/C18H28N6.HI/c1-19-18(21-12-7-15-24-16-8-13-22-24)20-11-6-14-23(2)17-9-4-3-5-10-17;/h3-5,8-10,13,16H,6-7,11-12,14-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyJNIJCEDYNLDUDR-UHFFFAOYSA-N
XLogP2.58
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905804
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905704
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111149833
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193105
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
2-methyl-1-prop-2-enyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110983191
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111619240

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904512) is 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCN(C)c1ccccc1)NCCCn1cccn1.I.
What is the InChIKey of 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is JNIJCEDYNLDUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-19-18(21-12-7-15-24-16-8-13-22-24)20-11-6-14-23(2)17-9-4-3-5-10-17;/h3-5,8-10,13,16H,6-7,11-12,14-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).