1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine

C21H34N4O4S — CID 111564137

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)NCc1cccc(OC)c1OC1CCCC1
InChIInChI=1S/C21H34N4O4S/c1-22-21(23-10-11-25-12-14-30(26,27)15-13-25)24-16-17-6-5-9-19(28-2)20(17)29-18-7-3-4-8-18/h5-6,9,18H,3-4,7-8,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyRKVPYLRCEMNYPS-UHFFFAOYSA-N
MW438.59 g/mol
LogP1.41
Rot. Bonds8

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine (PubChem CID 111564137) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
PubChem CID111564137
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)NCc1cccc(OC)c1OC1CCCC1
InChIInChI=1S/C21H34N4O4S/c1-22-21(23-10-11-25-12-14-30(26,27)15-13-25)24-16-17-6-5-9-19(28-2)20(17)29-18-7-3-4-8-18/h5-6,9,18H,3-4,7-8,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyRKVPYLRCEMNYPS-UHFFFAOYSA-N
XLogP1.41
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111564816
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111564178
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111564699
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111564293
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111564738
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111564053
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111564740
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111564726
N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111564397

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine (CID 111564137) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine is C/N=C(\NCCN1CCS(=O)(=O)CC1)NCc1cccc(OC)c1OC1CCCC1.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The InChIKey is RKVPYLRCEMNYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-22-21(23-10-11-25-12-14-30(26,27)15-13-25)24-16-17-6-5-9-19(28-2)20(17)29-18-7-3-4-8-18/h5-6,9,18H,3-4,7-8,10-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine has a molecular weight of 438.59 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111564137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).