N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide

C20H24N6O4 — CID 101391928

IUPACN-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
SMILESCC(=O)NCCN(CCNC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N6O4/c1-15(27)21-11-13-25(14-12-22-16(2)28)19-7-3-17(4-8-19)23-24-18-5-9-20(10-6-18)26(29)30/h3-10H,11-14H2,1-2H3,(H,21,27)(H,22,28)/b24-23+
InChIKeyAQUZVTGCAKMRNC-WCWDXBQESA-N
MW412.45 g/mol
LogP3.09
Rot. Bonds10

About N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide

N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide (PubChem CID 101391928) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
PubChem CID101391928
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC NameN-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
SMILESCC(=O)NCCN(CCNC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N6O4/c1-15(27)21-11-13-25(14-12-22-16(2)28)19-7-3-17(4-8-19)23-24-18-5-9-20(10-6-18)26(29)30/h3-10H,11-14H2,1-2H3,(H,21,27)(H,22,28)/b24-23+
InChIKeyAQUZVTGCAKMRNC-WCWDXBQESA-N
XLogP3.09
TPSA129.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethanol
CID 19702708
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2,2,2-trifluoroethyl)aniline
CID 71367494
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide?
The IUPAC name of N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide (CID 101391928) is N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide is CC(=O)NCCN(CCNC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide?
The InChIKey is AQUZVTGCAKMRNC-WCWDXBQESA-N. The full InChI is InChI=1S/C20H24N6O4/c1-15(27)21-11-13-25(14-12-22-16(2)28)19-7-3-17(4-8-19)23-24-18-5-9-20(10-6-18)26(29)30/h3-10H,11-14H2,1-2H3,(H,21,27)(H,22,28)/b24-23+.
What are the key properties of N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide?
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide has a molecular weight of 412.45 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide is sourced from PubChem (CID 101391928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).