1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine

C19H32N4O4S — CID 111564293

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1cccc(OC)c1OC1CCCC1
InChIInChI=1S/C19H32N4O4S/c1-4-28(24,25)23-13-12-21-19(20-2)22-14-15-8-7-11-17(26-3)18(15)27-16-9-5-6-10-16/h7-8,11,16,23H,4-6,9-10,12-14H2,1-3H3,(H2,20,21,22)
InChIKeyBGBPPNWWPROCRN-UHFFFAOYSA-N
MW412.56 g/mol
LogP1.62
Rot. Bonds10

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine (PubChem CID 111564293) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
PubChem CID111564293
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1cccc(OC)c1OC1CCCC1
InChIInChI=1S/C19H32N4O4S/c1-4-28(24,25)23-13-12-21-19(20-2)22-14-15-8-7-11-17(26-3)18(15)27-16-9-5-6-10-16/h7-8,11,16,23H,4-6,9-10,12-14H2,1-3H3,(H2,20,21,22)
InChIKeyBGBPPNWWPROCRN-UHFFFAOYSA-N
XLogP1.62
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111564454
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
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
N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111564397
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111564021
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111564501
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564386
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111564793
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111564784
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 111564137

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine (CID 111564293) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine is CCS(=O)(=O)NCCN/C(=N\C)NCc1cccc(OC)c1OC1CCCC1.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine?
The InChIKey is BGBPPNWWPROCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-4-28(24,25)23-13-12-21-19(20-2)22-14-15-8-7-11-17(26-3)18(15)27-16-9-5-6-10-16/h7-8,11,16,23H,4-6,9-10,12-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine has a molecular weight of 412.56 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine is sourced from PubChem (CID 111564293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).