2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

C18H27IN4 — CID 111411000

IUPAC2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C18H26N4.HI/c1-3-11-20-18(19-2)21-14-16-7-9-17(10-8-16)15-22-12-5-4-6-13-22;/h1,7-10H,4-6,11-15H2,2H3,(H2,19,20,21);1H
InChIKeyNMGRTHHNTZJSNM-UHFFFAOYSA-N
MW426.35 g/mol
LogP2.59
Rot. Bonds5

About 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111411000) has the molecular formula C18H27IN4 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111411000
Molecular FormulaC18H27IN4
Molecular Weight426.35 g/mol
Exact Mass426.13
IUPAC Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C18H26N4.HI/c1-3-11-20-18(19-2)21-14-16-7-9-17(10-8-16)15-22-12-5-4-6-13-22;/h1,7-10H,4-6,11-15H2,2H3,(H2,19,20,21);1H
InChIKeyNMGRTHHNTZJSNM-UHFFFAOYSA-N
XLogP2.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111605624
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411313
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410988
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111580526

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111411000) is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCc1ccc(CN2CCCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is NMGRTHHNTZJSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4.HI/c1-3-11-20-18(19-2)21-14-16-7-9-17(10-8-16)15-22-12-5-4-6-13-22;/h1,7-10H,4-6,11-15H2,2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 426.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111411000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).