2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C21H33IN4O — CID 111857315

IUPAC2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C21H32N4O.HI/c1-17-7-6-14-25(15-17)19(26)10-13-23-20(22-2)24-16-21(11-12-21)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyXJUZAIPLCAZXMF-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.15
Rot. Bonds6

About 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111857315) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111857315
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C21H32N4O.HI/c1-17-7-6-14-25(15-17)19(26)10-13-23-20(22-2)24-16-21(11-12-21)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyXJUZAIPLCAZXMF-UHFFFAOYSA-N
XLogP3.15
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.15
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-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111948478
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326575
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110996255
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111010893
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402999
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111395240
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961354
N-[2-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111855335
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295786
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003651

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111857315) is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(\NCCC(=O)N1CCCC(C)C1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is XJUZAIPLCAZXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-17-7-6-14-25(15-17)19(26)10-13-23-20(22-2)24-16-21(11-12-21)18-8-4-3-5-9-18;/h3-5,8-9,17H,6-7,10-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).