N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide

C19H34IN5O — CID 86779293

IUPACN'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide
SMILESCc1nc(CN2CCC(C/N=C(\N)N3CCCCCC3)CC2)oc1C.I
InChIInChI=1S/C19H33N5O.HI/c1-15-16(2)25-18(22-15)14-23-11-7-17(8-12-23)13-21-19(20)24-9-5-3-4-6-10-24;/h17H,3-14H2,1-2H3,(H2,20,21);1H
InChIKeyHVUWEUHOAHSIAT-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.31
Rot. Bonds4

About N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide

N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide (PubChem CID 86779293) has the molecular formula C19H34IN5O and a molecular weight of 475.42 g/mol. Its IUPAC name is N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide
PubChem CID86779293
Molecular FormulaC19H34IN5O
Molecular Weight475.42 g/mol
Exact Mass475.18
IUPAC NameN'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide
SMILESCc1nc(CN2CCC(C/N=C(\N)N3CCCCCC3)CC2)oc1C.I
InChIInChI=1S/C19H33N5O.HI/c1-15-16(2)25-18(22-15)14-23-11-7-17(8-12-23)13-21-19(20)24-9-5-3-4-6-10-24;/h17H,3-14H2,1-2H3,(H2,20,21);1H
InChIKeyHVUWEUHOAHSIAT-UHFFFAOYSA-N
XLogP3.31
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide (CID 86779293) is N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide is Cc1nc(CN2CCC(C/N=C(\N)N3CCCCCC3)CC2)oc1C.I.
What is the InChIKey of N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide?
The InChIKey is HVUWEUHOAHSIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O.HI/c1-15-16(2)25-18(22-15)14-23-11-7-17(8-12-23)13-21-19(20)24-9-5-3-4-6-10-24;/h17H,3-14H2,1-2H3,(H2,20,21);1H.
What are the key properties of N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide?
N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 86779293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).