2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide

C18H31IN4 — CID 111199289

IUPAC2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCC1CCN(C)CC1.I
InChIInChI=1S/C18H30N4.HI/c1-19-18(21-15-17-10-13-22(2)14-11-17)20-12-6-9-16-7-4-3-5-8-16;/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyRYPJRUKCZVLSFM-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.74
Rot. Bonds6

About 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide

2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111199289) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111199289
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCC1CCN(C)CC1.I
InChIInChI=1S/C18H30N4.HI/c1-19-18(21-15-17-10-13-22(2)14-11-17)20-12-6-9-16-7-4-3-5-8-16;/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyRYPJRUKCZVLSFM-UHFFFAOYSA-N
XLogP2.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.74
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-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199535
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198845
1-(cyclopropylmethyl)-2-methyl-3-(5-phenylpentyl)guanidine
CID 111868598
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111358637
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559337
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111358638
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111882975
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559338
1-(2,2-diphenylethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111357295

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111199289) is 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)NCC1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is RYPJRUKCZVLSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-19-18(21-15-17-10-13-22(2)14-11-17)20-12-6-9-16-7-4-3-5-8-16;/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111199289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).