N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide

C21H22N6O7 — CID 135772764

IUPACN-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
SMILESC=CCN(CC=C)c1cc(NC(C)=O)c(/N=N/c2c(O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N6O7/c1-5-7-25(8-6-2)17-11-15(22-13(3)28)16(12-20(17)34-4)23-24-21-18(27(32)33)9-14(26(30)31)10-19(21)29/h5-6,9-12,29H,1-2,7-8H2,3-4H3,(H,22,28)/b24-23+
InChIKeyADGYSFWQQRCQIO-WCWDXBQESA-N
MW470.44 g/mol
LogP4.77
Rot. Bonds11

About N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide

N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide (PubChem CID 135772764) has the molecular formula C21H22N6O7 and a molecular weight of 470.44 g/mol. Its IUPAC name is N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
PubChem CID135772764
Molecular FormulaC21H22N6O7
Molecular Weight470.44 g/mol
Exact Mass470.15
IUPAC NameN-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
SMILESC=CCN(CC=C)c1cc(NC(C)=O)c(/N=N/c2c(O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N6O7/c1-5-7-25(8-6-2)17-11-15(22-13(3)28)16(12-20(17)34-4)23-24-21-18(27(32)33)9-14(26(30)31)10-19(21)29/h5-6,9-12,29H,1-2,7-8H2,3-4H3,(H,22,28)/b24-23+
InChIKeyADGYSFWQQRCQIO-WCWDXBQESA-N
XLogP4.77
TPSA172.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 3018822
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
CID 21118076
N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 102503883
methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate
CID 129215607
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 90138051
methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 170842542
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(ethynyl)amino]-4-methoxyphenyl]acetamide
CID 59118942
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 155699021
N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine
CID 91580029

Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide (CID 135772764) is N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide is C=CCN(CC=C)c1cc(NC(C)=O)c(/N=N/c2c(O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?
The InChIKey is ADGYSFWQQRCQIO-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22N6O7/c1-5-7-25(8-6-2)17-11-15(22-13(3)28)16(12-20(17)34-4)23-24-21-18(27(32)33)9-14(26(30)31)10-19(21)29/h5-6,9-12,29H,1-2,7-8H2,3-4H3,(H,22,28)/b24-23+.
What are the key properties of N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?
N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide has a molecular weight of 470.44 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 135772764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).