[3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate

C21H21N3O4 — CID 90024905

IUPAC[3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate
SMILESCOc1cc(C#N)c(NCc2ccccc2)c(C#N)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C21H21N3O4/c1-21(2,3)28-20(25)27-19-16(12-23)18(15(11-22)10-17(19)26-4)24-13-14-8-6-5-7-9-14/h5-10,24H,13H2,1-4H3
InChIKeyCLPBSHXEMDEMPR-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.36
Rot. Bonds5

About [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate

[3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate (PubChem CID 90024905) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate
PubChem CID90024905
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate
SMILESCOc1cc(C#N)c(NCc2ccccc2)c(C#N)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C21H21N3O4/c1-21(2,3)28-20(25)27-19-16(12-23)18(15(11-22)10-17(19)26-4)24-13-14-8-6-5-7-9-14/h5-10,24H,13H2,1-4H3
InChIKeyCLPBSHXEMDEMPR-UHFFFAOYSA-N
XLogP4.36
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate
CID 118275202
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide
CID 22273729
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
3-[(3-cyanophenyl)methylamino]-4-methoxybenzamide
CID 43735340
N-benzyl-2-(2-chloro-4-cyano-6-methoxyphenoxy)acetamide
CID 7893217
N-benzyl-2,6-dimethoxy-4-methylaniline
CID 140970852
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
CID 107811270
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107467113
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174

Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate?
The IUPAC name of [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate (CID 90024905) is [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate.
What is the SMILES notation for [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate?
The canonical SMILES for [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate is COc1cc(C#N)c(NCc2ccccc2)c(C#N)c1OC(=O)OC(C)(C)C.
What is the InChIKey of [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate?
The InChIKey is CLPBSHXEMDEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2,3)28-20(25)27-19-16(12-23)18(15(11-22)10-17(19)26-4)24-13-14-8-6-5-7-9-14/h5-10,24H,13H2,1-4H3.
What are the key properties of [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate?
[3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate has a molecular weight of 379.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate is sourced from PubChem (CID 90024905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).