(E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide

C16H25N3O3 — CID 110003942

IUPAC(E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1nnc(/C=C/C(=O)N(C)CC2CCCCC2O)o1
InChIInChI=1S/C16H25N3O3/c1-11(2)16-18-17-14(22-16)8-9-15(21)19(3)10-12-6-4-5-7-13(12)20/h8-9,11-13,20H,4-7,10H2,1-3H3/b9-8+
InChIKeyDMCGLKNUVWKSBS-CMDGGOBGSA-N
MW307.39 g/mol
LogP2.22
Rot. Bonds5

About (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide

(E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide (PubChem CID 110003942) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
PubChem CID110003942
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1nnc(/C=C/C(=O)N(C)CC2CCCCC2O)o1
InChIInChI=1S/C16H25N3O3/c1-11(2)16-18-17-14(22-16)8-9-15(21)19(3)10-12-6-4-5-7-13(12)20/h8-9,11-13,20H,4-7,10H2,1-3H3/b9-8+
InChIKeyDMCGLKNUVWKSBS-CMDGGOBGSA-N
XLogP2.22
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,6-difluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 109399846
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-4-ylethyl)urea
CID 75483877
N-[(2-hydroxycyclohexyl)methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
CID 110003474
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[1-(oxan-4-yl)ethyl]urea
CID 110012762
3-[4-(dimethylamino)butan-2-yl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110011987
3-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 75473245
N-[(2-hydroxycyclohexyl)methyl]-N,2-dimethyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 110003363
3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 124868267
N'-[(2-hydroxycyclopentyl)methyl]-N'-methyl-N-(3-propan-2-ylphenyl)oxamide
CID 109399008
3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110011834
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 109400323
2-[[bis(2-methylpropyl)amino]methyl]cyclohexan-1-ol
CID 62609389

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide (CID 110003942) is (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide is CC(C)c1nnc(/C=C/C(=O)N(C)CC2CCCCC2O)o1.
What is the InChIKey of (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide?
The InChIKey is DMCGLKNUVWKSBS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)16-18-17-14(22-16)8-9-15(21)19(3)10-12-6-4-5-7-13(12)20/h8-9,11-13,20H,4-7,10H2,1-3H3/b9-8+.
What are the key properties of (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide?
(E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide has a molecular weight of 307.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 110003942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).