N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide

C31H52N4O2 — CID 167477527

IUPACN-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide
SMILESCCCCCCCCCCCCCCCCCCC[C@H](CO)OCc1ccc(/N=C/N=C/N)c(C#N)c1
InChIInChI=1S/C31H52N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(24-36)37-25-28-20-21-31(29(22-28)23-32)35-27-34-26-33/h20-22,26-27,30,36H,2-19,24-25H2,1H3,(H2,33,34,35)/t30-/m1/s1
InChIKeyVNVKYDJUNQFRRR-SSEXGKCCSA-N
MW512.78 g/mol
LogP8.12
Rot. Bonds24

About N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide

N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide (PubChem CID 167477527) has the molecular formula C31H52N4O2 and a molecular weight of 512.78 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide
PubChem CID167477527
Molecular FormulaC31H52N4O2
Molecular Weight512.78 g/mol
Exact Mass512.41
IUPAC NameN-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide
SMILESCCCCCCCCCCCCCCCCCCC[C@H](CO)OCc1ccc(/N=C/N=C/N)c(C#N)c1
InChIInChI=1S/C31H52N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(24-36)37-25-28-20-21-31(29(22-28)23-32)35-27-34-26-33/h20-22,26-27,30,36H,2-19,24-25H2,1H3,(H2,33,34,35)/t30-/m1/s1
InChIKeyVNVKYDJUNQFRRR-SSEXGKCCSA-N
XLogP8.12
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
CID 107882167
2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831326
3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile
CID 163260102
4-phenylmethoxynonadecan-1-ol
CID 15735676
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312
(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 162685942
2-tetradecoxydecan-1-ol
CID 155667265
2-dodecoxytridecan-1-ol
CID 23171962
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide (CID 167477527) is N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide is CCCCCCCCCCCCCCCCCCC[C@H](CO)OCc1ccc(/N=C/N=C/N)c(C#N)c1.
What is the InChIKey of N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide?
The InChIKey is VNVKYDJUNQFRRR-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H52N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(24-36)37-25-28-20-21-31(29(22-28)23-32)35-27-34-26-33/h20-22,26-27,30,36H,2-19,24-25H2,1H3,(H2,33,34,35)/t30-/m1/s1.
What are the key properties of N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide?
N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide has a molecular weight of 512.78 g/mol, XLogP of 8.12, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide is sourced from PubChem (CID 167477527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).