1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine

C22H30N4O3 — CID 111577205

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OCC1CC1)NCc1cccnc1OCCOC
InChIInChI=1S/C22H30N4O3/c1-23-22(26-15-19-7-5-11-24-21(19)28-13-12-27-2)25-14-18-6-3-4-8-20(18)29-16-17-9-10-17/h3-8,11,17H,9-10,12-16H2,1-2H3,(H2,23,25,26)
InChIKeyCPPDRAVPDNUEDX-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.76
Rot. Bonds11

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111577205) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111577205
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OCC1CC1)NCc1cccnc1OCCOC
InChIInChI=1S/C22H30N4O3/c1-23-22(26-15-19-7-5-11-24-21(19)28-13-12-27-2)25-14-18-6-3-4-8-20(18)29-16-17-9-10-17/h3-8,11,17H,9-10,12-16H2,1-2H3,(H2,23,25,26)
InChIKeyCPPDRAVPDNUEDX-UHFFFAOYSA-N
XLogP2.76
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
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'}

Analyze 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine with MolForge

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Related Compounds

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576836
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111577792
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111577617
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968504
1-(3-cyclohexylpropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111947640
1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111575786
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-(3-cyclohexyloxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111396907
1-(3-ethoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111222878

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111577205) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine is C/N=C(/NCc1ccccc1OCC1CC1)NCc1cccnc1OCCOC.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is CPPDRAVPDNUEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-22(26-15-19-7-5-11-24-21(19)28-13-12-27-2)25-14-18-6-3-4-8-20(18)29-16-17-9-10-17/h3-8,11,17H,9-10,12-16H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 398.51 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111577205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).