1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine

C22H41N5O — CID 111761685

IUPAC1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESC/N=C(/NCC1CCN(Cc2nc(C)c(C)o2)CC1)NC(C)CCCC(C)C
InChIInChI=1S/C22H41N5O/c1-16(2)8-7-9-17(3)25-22(23-6)24-14-20-10-12-27(13-11-20)15-21-26-18(4)19(5)28-21/h16-17,20H,7-15H2,1-6H3,(H2,23,24,25)
InChIKeyXKIMWKKMZSLZJP-UHFFFAOYSA-N
MW391.60 g/mol
LogP3.88
Rot. Bonds9

About 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine

1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine (PubChem CID 111761685) has the molecular formula C22H41N5O and a molecular weight of 391.60 g/mol. Its IUPAC name is 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
PubChem CID111761685
Molecular FormulaC22H41N5O
Molecular Weight391.60 g/mol
Exact Mass391.33
IUPAC Name1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESC/N=C(/NCC1CCN(Cc2nc(C)c(C)o2)CC1)NC(C)CCCC(C)C
InChIInChI=1S/C22H41N5O/c1-16(2)8-7-9-17(3)25-22(23-6)24-14-20-10-12-27(13-11-20)15-21-26-18(4)19(5)28-21/h16-17,20H,7-15H2,1-6H3,(H2,23,24,25)
InChIKeyXKIMWKKMZSLZJP-UHFFFAOYSA-N
XLogP3.88
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-phenylbutan-2-yl)guanidine
CID 111761617
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-propylguanidine;hydroiodide
CID 111763436
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
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-[[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-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111808308
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119884318
1-(2-cyanocyclopentyl)-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 119159919
4-acetyl-N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119159287
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173003

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-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 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) is 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-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-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine is C/N=C(/NCC1CCN(Cc2nc(C)c(C)o2)CC1)NC(C)CCCC(C)C.
What is the InChIKey of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The InChIKey is XKIMWKKMZSLZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O/c1-16(2)8-7-9-17(3)25-22(23-6)24-14-20-10-12-27(13-11-20)15-21-26-18(4)19(5)28-21/h16-17,20H,7-15H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine has a molecular weight of 391.60 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111761685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).