[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate

C27H27N5O3 — CID 127044390

IUPAC[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C
InChIInChI=1S/C27H27N5O3/c1-17-11-20(5-4-10-28)12-18(2)26(17)35-25-14-24(32-22-8-6-19(15-29)7-9-22)23(30)13-21(25)16-34-27(33)31-3/h6-9,11-14,32H,4-5,16,30H2,1-3H3,(H,31,33)
InChIKeyJDBUBVNFRDIYTJ-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.61
Rot. Bonds8

About [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate

[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate (PubChem CID 127044390) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
PubChem CID127044390
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C
InChIInChI=1S/C27H27N5O3/c1-17-11-20(5-4-10-28)12-18(2)26(17)35-25-14-24(32-22-8-6-19(15-29)7-9-22)23(30)13-21(25)16-34-27(33)31-3/h6-9,11-14,32H,4-5,16,30H2,1-3H3,(H,31,33)
InChIKeyJDBUBVNFRDIYTJ-UHFFFAOYSA-N
XLogP5.61
TPSA133.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433
5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid
CID 123724384
4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile
CID 72950509
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
CID 70695821
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
CID 70695822
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 123757573
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
ethyl N-[4-(4-cyanoanilino)phenyl]carbamate
CID 112990074
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2,4-dinitroanilino]benzonitrile
CID 118275488

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate?
The IUPAC name of [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate (CID 127044390) is [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate.
What is the SMILES notation for [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate?
The canonical SMILES for [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C.
What is the InChIKey of [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate?
The InChIKey is JDBUBVNFRDIYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-17-11-20(5-4-10-28)12-18(2)26(17)35-25-14-24(32-22-8-6-19(15-29)7-9-22)23(30)13-21(25)16-34-27(33)31-3/h6-9,11-14,32H,4-5,16,30H2,1-3H3,(H,31,33).
What are the key properties of [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate?
[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate has a molecular weight of 469.55 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 127044390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).