N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide

C22H27N7O3 — CID 3086017

IUPACN-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide
SMILES[H]/N=C/c1cc([N+](=O)[O-])cc(/C=N/[H])c1/N=N/c1ccc(N(CC)CC)cc1NC(=O)C(C)C
InChIInChI=1S/C22H27N7O3/c1-5-28(6-2)17-7-8-19(20(11-17)25-22(30)14(3)4)26-27-21-15(12-23)9-18(29(31)32)10-16(21)13-24/h7-14,23-24H,5-6H2,1-4H3,(H,25,30)/b23-12+,24-13+,27-26+
InChIKeyJIXGLSZQLPKKMH-ZVHSICSOSA-N
MW437.50 g/mol
LogP5.45
Rot. Bonds10

About N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide

N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide (PubChem CID 3086017) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide
PubChem CID3086017
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC NameN-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide
SMILES[H]/N=C/c1cc([N+](=O)[O-])cc(/C=N/[H])c1/N=N/c1ccc(N(CC)CC)cc1NC(=O)C(C)C
InChIInChI=1S/C22H27N7O3/c1-5-28(6-2)17-7-8-19(20(11-17)25-22(30)14(3)4)26-27-21-15(12-23)9-18(29(31)32)10-16(21)13-24/h7-14,23-24H,5-6H2,1-4H3,(H,25,30)/b23-12+,24-13+,27-26+
InChIKeyJIXGLSZQLPKKMH-ZVHSICSOSA-N
XLogP5.45
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.45
H-Bond Donors ≤ 53
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': 'imine_1', '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

methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081
methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 164979565
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 20605739
dimethyl 4-[[2-acetamido-4-(diethylamino)phenyl]diazenyl]-3-nitrobenzene-1,2-dicarboxylate
CID 71558290
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155
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-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide (CID 3086017) is N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide is [H]/N=C/c1cc([N+](=O)[O-])cc(/C=N/[H])c1/N=N/c1ccc(N(CC)CC)cc1NC(=O)C(C)C.
What is the InChIKey of N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide?
The InChIKey is JIXGLSZQLPKKMH-ZVHSICSOSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-5-28(6-2)17-7-8-19(20(11-17)25-22(30)14(3)4)26-27-21-15(12-23)9-18(29(31)32)10-16(21)13-24/h7-14,23-24H,5-6H2,1-4H3,(H,25,30)/b23-12+,24-13+,27-26+.
What are the key properties of N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide?
N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide has a molecular weight of 437.50 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 3086017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).