2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C19H29IN4O2 — CID 111556835

IUPAC2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCC(=O)N1CCCCC1.I
InChIInChI=1S/C19H28N4O2.HI/c1-3-13-25-17-10-6-5-9-16(17)14-21-19(20-2)22-15-18(24)23-11-7-4-8-12-23;/h3,5-6,9-10H,1,4,7-8,11-15H2,2H3,(H2,20,21,22);1H
InChIKeyMYOUSISVLADGFI-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.55
Rot. Bonds7

About 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111556835) has the molecular formula C19H29IN4O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111556835
Molecular FormulaC19H29IN4O2
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC Name2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCC(=O)N1CCCCC1.I
InChIInChI=1S/C19H28N4O2.HI/c1-3-13-25-17-10-6-5-9-16(17)14-21-19(20-2)22-15-18(24)23-11-7-4-8-12-23;/h3,5-6,9-10H,1,4,7-8,11-15H2,2H3,(H2,20,21,22);1H
InChIKeyMYOUSISVLADGFI-UHFFFAOYSA-N
XLogP2.55
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.55
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556849
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111175092
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111555268
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111556831
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111556184
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111555958
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556068
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111556835) is 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NCC(=O)N1CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MYOUSISVLADGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.HI/c1-3-13-25-17-10-6-5-9-16(17)14-21-19(20-2)22-15-18(24)23-11-7-4-8-12-23;/h3,5-6,9-10H,1,4,7-8,11-15H2,2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111556835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).