1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine

C17H28N4O — CID 110944242

IUPAC1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H28N4O/c1-4-14(2)20-17(18-3)19-13-15-5-7-16(8-6-15)21-9-11-22-12-10-21/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20)
InChIKeyCSLZBNVOMUQJQC-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.99
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine

1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 110944242) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID110944242
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H28N4O/c1-4-14(2)20-17(18-3)19-13-15-5-7-16(8-6-15)21-9-11-22-12-10-21/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20)
InChIKeyCSLZBNVOMUQJQC-UHFFFAOYSA-N
XLogP1.99
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
CID 111545055
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine
CID 110948634
1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111195588
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111236701
1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110943156
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-butan-2-yl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110944249
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416938
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373590
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195461
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111680695

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine (CID 110944242) is 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine is CCC(C)N/C(=N\C)NCc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is CSLZBNVOMUQJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-4-14(2)20-17(18-3)19-13-15-5-7-16(8-6-15)21-9-11-22-12-10-21/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine?
1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 304.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 110944242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).