N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide

C13H17N3O2 — CID 129362237

IUPACN-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide
SMILESCOc1ccc(OC)c([C@@H](C)/N=C(\C)NC#N)c1
InChIInChI=1S/C13H17N3O2/c1-9(16-10(2)15-8-14)12-7-11(17-3)5-6-13(12)18-4/h5-7,9H,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyIKYUCUAAHKVVLP-SECBINFHSA-N
MW247.30 g/mol
LogP2.25
Rot. Bonds4

About N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide

N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide (PubChem CID 129362237) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide
PubChem CID129362237
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide
SMILESCOc1ccc(OC)c([C@@H](C)/N=C(\C)NC#N)c1
InChIInChI=1S/C13H17N3O2/c1-9(16-10(2)15-8-14)12-7-11(17-3)5-6-13(12)18-4/h5-7,9H,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyIKYUCUAAHKVVLP-SECBINFHSA-N
XLogP2.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyano-N'-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide
CID 129362236
N-cyano-N'-[(1S)-1-(2,4-dimethylphenyl)ethyl]ethanimidamide
CID 129362959
1-(2,5-dimethoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954299
N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide
CID 142827740
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
2-(2,5-dimethoxyphenyl)-2-ethoxyacetonitrile
CID 66072961
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine
CID 142011662
methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
CID 112501653
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide?
The IUPAC name of N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide (CID 129362237) is N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide.
What is the SMILES notation for N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide?
The canonical SMILES for N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide is COc1ccc(OC)c([C@@H](C)/N=C(\C)NC#N)c1.
What is the InChIKey of N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide?
The InChIKey is IKYUCUAAHKVVLP-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(16-10(2)15-8-14)12-7-11(17-3)5-6-13(12)18-4/h5-7,9H,1-4H3,(H,15,16)/t9-/m1/s1.
What are the key properties of N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide?
N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide has a molecular weight of 247.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide is sourced from PubChem (CID 129362237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).