1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine

C20H33N3O3 — CID 111576071

IUPAC1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1cccc(OC)c1OC
InChIInChI=1S/C20H33N3O3/c1-21-20(22-13-14-26-17-10-6-4-5-7-11-17)23-15-16-9-8-12-18(24-2)19(16)25-3/h8-9,12,17H,4-7,10-11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyPUUGZBBHQWFMPM-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.11
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine

1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111576071) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111576071
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1cccc(OC)c1OC
InChIInChI=1S/C20H33N3O3/c1-21-20(22-13-14-26-17-10-6-4-5-7-11-17)23-15-16-9-8-12-18(24-2)19(16)25-3/h8-9,12,17H,4-7,10-11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyPUUGZBBHQWFMPM-UHFFFAOYSA-N
XLogP3.11
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111576248
1-(3-cyclopentyloxypropyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215490
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111564740
1-(2-cycloheptyloxyethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111575546
1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575926
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-(cyclopropylmethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111869553
1-(2-cycloheptyloxyethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575430
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111392788
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111564784

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111576071) is 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCCOC1CCCCCC1)NCc1cccc(OC)c1OC.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is PUUGZBBHQWFMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-21-20(22-13-14-26-17-10-6-4-5-7-11-17)23-15-16-9-8-12-18(24-2)19(16)25-3/h8-9,12,17H,4-7,10-11,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 363.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111576071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).