N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide

C14H17N5O — CID 137376678

IUPACN'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide
SMILESCC1COC(Nc2ccc(/N=C/N(C)C)c(C#N)c2)=N1
InChIInChI=1S/C14H17N5O/c1-10-8-20-14(17-10)18-12-4-5-13(11(6-12)7-15)16-9-19(2)3/h4-6,9-10H,8H2,1-3H3,(H,17,18)/b16-9+
InChIKeyVPJFPCQOZYMICU-CXUHLZMHSA-N
MW271.32 g/mol
LogP1.97
Rot. Bonds3

About N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide

N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide (PubChem CID 137376678) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide
PubChem CID137376678
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC NameN'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide
SMILESCC1COC(Nc2ccc(/N=C/N(C)C)c(C#N)c2)=N1
InChIInChI=1S/C14H17N5O/c1-10-8-20-14(17-10)18-12-4-5-13(11(6-12)7-15)16-9-19(2)3/h4-6,9-10H,8H2,1-3H3,(H,17,18)/b16-9+
InChIKeyVPJFPCQOZYMICU-CXUHLZMHSA-N
XLogP1.97
TPSA73.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide (CID 137376678) is N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide is CC1COC(Nc2ccc(/N=C/N(C)C)c(C#N)c2)=N1.
What is the InChIKey of N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide?
The InChIKey is VPJFPCQOZYMICU-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N5O/c1-10-8-20-14(17-10)18-12-4-5-13(11(6-12)7-15)16-9-19(2)3/h4-6,9-10H,8H2,1-3H3,(H,17,18)/b16-9+.
What are the key properties of N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide?
N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide has a molecular weight of 271.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 137376678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).