methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H25IN4O2 — CID 75468529

IUPACmethyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC#Cc1ccccc1)NC1CCCN(C(=O)OC)C1.I
InChIInChI=1S/C18H24N4O2.HI/c1-19-17(20-12-6-10-15-8-4-3-5-9-15)21-16-11-7-13-22(14-16)18(23)24-2;/h3-5,8-9,16H,7,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyVBXSGMPSXUTNDW-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.05
Rot. Bonds2

About methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 75468529) has the molecular formula C18H25IN4O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID75468529
Molecular FormulaC18H25IN4O2
Molecular Weight456.33 g/mol
Exact Mass456.10
IUPAC Namemethyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC#Cc1ccccc1)NC1CCCN(C(=O)OC)C1.I
InChIInChI=1S/C18H24N4O2.HI/c1-19-17(20-12-6-10-15-8-4-3-5-9-15)21-16-11-7-13-22(14-16)18(23)24-2;/h3-5,8-9,16H,7,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyVBXSGMPSXUTNDW-UHFFFAOYSA-N
XLogP2.05
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl (3S)-3-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]piperidine-1-carboxylate
CID 95637616
methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 95637606
methyl 3-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoylamino]piperidine-1-carboxylate
CID 86937356
tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111993102
methyl (3S)-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylate
CID 115537498
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate
CID 96516984
methyl 4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111978160
methyl 3-[(4-ethylcyclohexyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 86882343
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 75468529) is methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCC#Cc1ccccc1)NC1CCCN(C(=O)OC)C1.I.
What is the InChIKey of methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is VBXSGMPSXUTNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.HI/c1-19-17(20-12-6-10-15-8-4-3-5-9-15)21-16-11-7-13-22(14-16)18(23)24-2;/h3-5,8-9,16H,7,11-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 75468529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).