2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C16H27IN4 — CID 110915687

IUPAC2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCc1ccccc1CN1CCC(C)CC1.I
InChIInChI=1S/C16H26N4.HI/c1-13-7-9-20(10-8-13)12-15-6-4-3-5-14(15)11-19-16(17)18-2;/h3-6,13H,7-12H2,1-2H3,(H3,17,18,19);1H
InChIKeyPYXPCBYPHKEWCK-UHFFFAOYSA-N
MW402.32 g/mol
LogP2.57
Rot. Bonds4

About 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110915687) has the molecular formula C16H27IN4 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110915687
Molecular FormulaC16H27IN4
Molecular Weight402.32 g/mol
Exact Mass402.13
IUPAC Name2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCc1ccccc1CN1CCC(C)CC1.I
InChIInChI=1S/C16H26N4.HI/c1-13-7-9-20(10-8-13)12-15-6-4-3-5-14(15)11-19-16(17)18-2;/h3-6,13H,7-12H2,1-2H3,(H3,17,18,19);1H
InChIKeyPYXPCBYPHKEWCK-UHFFFAOYSA-N
XLogP2.57
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.57
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'}

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Related Compounds

1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110915955
1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967390
1-butan-2-yl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110946273
2-amino-2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 119845143
2-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 119845171
2-(4-aminophenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 119845145
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111223679
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091
methyl 1-[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253826
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111223678
2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46476891
2-(4-methylphenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 46469858

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110915687) is 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\N)NCc1ccccc1CN1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PYXPCBYPHKEWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.HI/c1-13-7-9-20(10-8-13)12-15-6-4-3-5-14(15)11-19-16(17)18-2;/h3-6,13H,7-12H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 402.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110915687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).