1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

C21H30N4O3 — CID 109461178

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC(C)C)nc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H30N4O3/c1-16(2)28-20-10-9-17(14-23-20)15-24-21(22-3)25-18-7-5-8-19(13-18)27-12-6-11-26-4/h5,7-10,13-14,16H,6,11-12,15H2,1-4H3,(H2,22,24,25)
InChIKeyKJDKMZRKNDNMPI-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.47
Rot. Bonds10

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (PubChem CID 109461178) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
PubChem CID109461178
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC(C)C)nc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H30N4O3/c1-16(2)28-20-10-9-17(14-23-20)15-24-21(22-3)25-18-7-5-8-19(13-18)27-12-6-11-26-4/h5,7-10,13-14,16H,6,11-12,15H2,1-4H3,(H2,22,24,25)
InChIKeyKJDKMZRKNDNMPI-UHFFFAOYSA-N
XLogP3.47
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.47
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'}

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Related Compounds

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 109461866
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461216
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460484
1-[3-(3-methoxypropoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 109459978
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 109462440
N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109460448
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462449
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461201
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460428

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine (CID 109461178) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is C/N=C(\NCc1ccc(OC(C)C)nc1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
The InChIKey is KJDKMZRKNDNMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16(2)28-20-10-9-17(14-23-20)15-24-21(22-3)25-18-7-5-8-19(13-18)27-12-6-11-26-4/h5,7-10,13-14,16H,6,11-12,15H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine has a molecular weight of 386.50 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 109461178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).