1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C22H40N6O — CID 111765521

IUPAC1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC1CCN(Cc2nc(C)c(C)o2)CC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H40N6O/c1-16(2)28-12-8-20(9-13-28)26-22(23-5)24-14-19-6-10-27(11-7-19)15-21-25-17(3)18(4)29-21/h16,19-20H,6-15H2,1-5H3,(H2,23,24,26)
InChIKeyDTBUKZKIWLWBBZ-UHFFFAOYSA-N
MW404.60 g/mol
LogP2.54
Rot. Bonds6

About 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111765521) has the molecular formula C22H40N6O and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111765521
Molecular FormulaC22H40N6O
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC Name1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC1CCN(Cc2nc(C)c(C)o2)CC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H40N6O/c1-16(2)28-12-8-20(9-13-28)26-22(23-5)24-14-19-6-10-27(11-7-19)15-21-25-17(3)18(4)29-21/h16,19-20H,6-15H2,1-5H3,(H2,23,24,26)
InChIKeyDTBUKZKIWLWBBZ-UHFFFAOYSA-N
XLogP2.54
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.54
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-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763436
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111761685
1-butyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761360
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111759304
1-(2-cyanocyclopentyl)-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 119159919
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761617
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761985
N-tert-butyl-2-[[N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111767737
1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111759478
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111808308
4-acetyl-N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119159287
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119884318

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111765521) is 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCC1CCN(Cc2nc(C)c(C)o2)CC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is DTBUKZKIWLWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O/c1-16(2)28-12-8-20(9-13-28)26-22(23-5)24-14-19-6-10-27(11-7-19)15-21-25-17(3)18(4)29-21/h16,19-20H,6-15H2,1-5H3,(H2,23,24,26).
What are the key properties of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 404.60 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111765521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).