1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine

C13H28N4O — CID 75532930

IUPAC1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCC(C)CCN/C(N)=N/CC(C)N1CCOCC1
InChIInChI=1S/C13H28N4O/c1-11(2)4-5-15-13(14)16-10-12(3)17-6-8-18-9-7-17/h11-12H,4-10H2,1-3H3,(H3,14,15,16)
InChIKeyUIDFBKWFWFXIMI-UHFFFAOYSA-N
MW256.39 g/mol
LogP0.66
Rot. Bonds6

About 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine

1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 75532930) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID75532930
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCC(C)CCN/C(N)=N/CC(C)N1CCOCC1
InChIInChI=1S/C13H28N4O/c1-11(2)4-5-15-13(14)16-10-12(3)17-6-8-18-9-7-17/h11-12H,4-10H2,1-3H3,(H3,14,15,16)
InChIKeyUIDFBKWFWFXIMI-UHFFFAOYSA-N
XLogP0.66
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376329
N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376595
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376605
N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377056
N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377057
2-Methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474189
1-Ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109475097
1-Ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778315
1-Ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111930484
1-Ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111930485
1-Ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111931013
1-Ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111931014

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine (CID 75532930) is 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine is CC(C)CCN/C(N)=N/CC(C)N1CCOCC1.
What is the InChIKey of 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is UIDFBKWFWFXIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-11(2)4-5-15-13(14)16-10-12(3)17-6-8-18-9-7-17/h11-12H,4-10H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine?
1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 256.39 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 75532930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).