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

C16H30N6O — CID 111955987

IUPAC1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCCCN1CCOCC1
InChIInChI=1S/C16H30N6O/c1-3-17-16(19-14-15-6-8-20-21(15)2)18-7-4-5-9-22-10-12-23-13-11-22/h6,8H,3-5,7,9-14H2,1-2H3,(H2,17,18,19)
InChIKeyCYEHJMMUXPIZMU-UHFFFAOYSA-N
MW322.46 g/mol
LogP0.59
Rot. Bonds8

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

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111955987) has the molecular formula C16H30N6O and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111955987
Molecular FormulaC16H30N6O
Molecular Weight322.46 g/mol
Exact Mass322.25
IUPAC Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCCCN1CCOCC1
InChIInChI=1S/C16H30N6O/c1-3-17-16(19-14-15-6-8-20-21(15)2)18-7-4-5-9-22-10-12-23-13-11-22/h6,8H,3-5,7,9-14H2,1-2H3,(H2,17,18,19)
InChIKeyCYEHJMMUXPIZMU-UHFFFAOYSA-N
XLogP0.59
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 50.59
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-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111324819
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259085
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954362
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 110972851
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111899237
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952867
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971647
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111174210

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine (CID 111955987) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine is CCN/C(=N\Cc1ccnn1C)NCCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is CYEHJMMUXPIZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O/c1-3-17-16(19-14-15-6-8-20-21(15)2)18-7-4-5-9-22-10-12-23-13-11-22/h6,8H,3-5,7,9-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 322.46 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111955987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).