2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C16H30N6O — CID 111368717

IUPAC2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C16H30N6O/c1-13(2)10-22-5-6-23-15(12-22)9-19-16(17-3)18-7-14-8-20-21(4)11-14/h8,11,13,15H,5-7,9-10,12H2,1-4H3,(H2,17,18,19)
InChIKeyXPSVHYOPGMRGJH-UHFFFAOYSA-N
MW322.46 g/mol
LogP0.44
Rot. Bonds6

About 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111368717) has the molecular formula C16H30N6O and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111368717
Molecular FormulaC16H30N6O
Molecular Weight322.46 g/mol
Exact Mass322.25
IUPAC Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C16H30N6O/c1-13(2)10-22-5-6-23-15(12-22)9-19-16(17-3)18-7-14-8-20-21(4)11-14/h8,11,13,15H,5-7,9-10,12H2,1-4H3,(H2,17,18,19)
InChIKeyXPSVHYOPGMRGJH-UHFFFAOYSA-N
XLogP0.44
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369656
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369451
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368705
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111368935
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368704
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143795
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369567
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111368970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111368717) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1cnn(C)c1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XPSVHYOPGMRGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O/c1-13(2)10-22-5-6-23-15(12-22)9-19-16(17-3)18-7-14-8-20-21(4)11-14/h8,11,13,15H,5-7,9-10,12H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 322.46 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111368717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).