N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide

C21H18F3N7O3 — CID 15476022

IUPACN-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(CCC#N)CCC#N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H18F3N7O3/c1-14(32)27-20-13-15(30(10-2-8-25)11-3-9-26)4-7-19(20)29-28-18-6-5-16(31(33)34)12-17(18)21(22,23)24/h4-7,12-13H,2-3,10-11H2,1H3,(H,27,32)/b29-28+
InChIKeyIQHMFADZQKPSAA-ZQHSETAFSA-N
MW473.42 g/mol
LogP5.62
Rot. Bonds9

About N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide

N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide (PubChem CID 15476022) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
PubChem CID15476022
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC NameN-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(CCC#N)CCC#N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H18F3N7O3/c1-14(32)27-20-13-15(30(10-2-8-25)11-3-9-26)4-7-19(20)29-28-18-6-5-16(31(33)34)12-17(18)21(22,23)24/h4-7,12-13H,2-3,10-11H2,1H3,(H,27,32)/b29-28+
InChIKeyIQHMFADZQKPSAA-ZQHSETAFSA-N
XLogP5.62
TPSA147.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid
CID 88847691
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
CID 135772761
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
[1-[3-acetamido-N-(2-acetyloxy-3-ethoxypropyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]-3-ethoxypropan-2-yl] acetate
CID 102503923
2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
CID 164991005
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434930

Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide (CID 15476022) is N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide is CC(=O)Nc1cc(N(CCC#N)CCC#N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide?
The InChIKey is IQHMFADZQKPSAA-ZQHSETAFSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-14(32)27-20-13-15(30(10-2-8-25)11-3-9-26)4-7-19(20)29-28-18-6-5-16(31(33)34)12-17(18)21(22,23)24/h4-7,12-13H,2-3,10-11H2,1H3,(H,27,32)/b29-28+.
What are the key properties of N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide?
N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide has a molecular weight of 473.42 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 15476022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).