2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C17H33N5O — CID 111586507

IUPAC2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1cc(C(C)C)no1
InChIInChI=1S/C17H33N5O/c1-13(2)16-11-15(23-21-16)12-20-17(18-5)19-9-7-8-10-22(6)14(3)4/h11,13-14H,7-10,12H2,1-6H3,(H2,18,19,20)
InChIKeyKORPCWGBYARWKQ-UHFFFAOYSA-N
MW323.49 g/mol
LogP2.58
Rot. Bonds9

About 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111586507) has the molecular formula C17H33N5O and a molecular weight of 323.49 g/mol. Its IUPAC name is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111586507
Molecular FormulaC17H33N5O
Molecular Weight323.49 g/mol
Exact Mass323.27
IUPAC Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1cc(C(C)C)no1
InChIInChI=1S/C17H33N5O/c1-13(2)16-11-15(23-21-16)12-20-17(18-5)19-9-7-8-10-22(6)14(3)4/h11,13-14H,7-10,12H2,1-6H3,(H2,18,19,20)
InChIKeyKORPCWGBYARWKQ-UHFFFAOYSA-N
XLogP2.58
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylamino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584028
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
1-(5-methoxypentyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586323
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038
methyl 7-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111585791
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220
tert-butyl N-methyl-N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111586858
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587298
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587294
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111983536
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111513341

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111586507) is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(\NCCCCN(C)C(C)C)NCc1cc(C(C)C)no1.
What is the InChIKey of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is KORPCWGBYARWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O/c1-13(2)16-11-15(23-21-16)12-20-17(18-5)19-9-7-8-10-22(6)14(3)4/h11,13-14H,7-10,12H2,1-6H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 323.49 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111586507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).