N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium

C44H51N10O14+ — CID 158839039

IUPACN-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium
SMILESCOc1cc([N+](=O)[O-])ccc1/N=N/C(C(=O)Nc1cc(CCNC(C)=O)ccc1OC)=C(C)O.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1ccc(CCNC(C)=O)cc1NC(=O)CC(C)=O
InChIInChI=1S/C22H25N5O7.C15H20N2O4.C7H6N3O3/c1-13(28)21(26-25-17-7-6-16(27(31)32)12-20(17)34-4)22(30)24-18-11-15(5-8-19(18)33-3)9-10-23-14(2)29;1-10(18)8-15(20)17-13-9-12(4-5-14(13)21-3)6-7-16-11(2)19;1-13-7-4-5(10(11)12)2-3-6(7)9-8/h5-8,11-12,28H,9-10H2,1-4H3,(H,23,29)(H,24,30);4-5,9H,6-8H2,1-3H3,(H,16,19)(H,17,20);2-4H,1H3/q;;+1/b21-13?,26-25+;;
InChIKeyYIBREBUIOHFCTP-DZXMXAGISA-N
MW943.95 g/mol
LogP7.18
Rot. Bonds19

About N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium

N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium (PubChem CID 158839039) has the molecular formula C44H51N10O14+ and a molecular weight of 943.95 g/mol. Its IUPAC name is N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium.

Molecular Properties

Compound NameN-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium
PubChem CID158839039
Molecular FormulaC44H51N10O14+
Molecular Weight943.95 g/mol
Exact Mass943.36
IUPAC NameN-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium
SMILESCOc1cc([N+](=O)[O-])ccc1/N=N/C(C(=O)Nc1cc(CCNC(C)=O)ccc1OC)=C(C)O.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1ccc(CCNC(C)=O)cc1NC(=O)CC(C)=O
InChIInChI=1S/C22H25N5O7.C15H20N2O4.C7H6N3O3/c1-13(28)21(26-25-17-7-6-16(27(31)32)12-20(17)34-4)22(30)24-18-11-15(5-8-19(18)33-3)9-10-23-14(2)29;1-10(18)8-15(20)17-13-9-12(4-5-14(13)21-3)6-7-16-11(2)19;1-13-7-4-5(10(11)12)2-3-6(7)9-8/h5-8,11-12,28H,9-10H2,1-4H3,(H,23,29)(H,24,30);4-5,9H,6-8H2,1-3H3,(H,16,19)(H,17,20);2-4H,1H3/q;;+1/b21-13?,26-25+;;
InChIKeyYIBREBUIOHFCTP-DZXMXAGISA-N
XLogP7.18
TPSA329.77 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.95
LogP ≤ 57.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624062
N-[2-(4-fluorophenyl)ethyl]-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108531966
2-[[5-(2-aminoethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 152776775
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate
CID 89092881
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide
CID 147160024
boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium
CID 173223766
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
2-(2-methoxy-5-nitroanilino)-N-(2-phenylethyl)acetamide
CID 33173643
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium?
The IUPAC name of N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium (CID 158839039) is N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium.
What is the SMILES notation for N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium?
The canonical SMILES for N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium is COc1cc([N+](=O)[O-])ccc1/N=N/C(C(=O)Nc1cc(CCNC(C)=O)ccc1OC)=C(C)O.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1ccc(CCNC(C)=O)cc1NC(=O)CC(C)=O.
What is the InChIKey of N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium?
The InChIKey is YIBREBUIOHFCTP-DZXMXAGISA-N. The full InChI is InChI=1S/C22H25N5O7.C15H20N2O4.C7H6N3O3/c1-13(28)21(26-25-17-7-6-16(27(31)32)12-20(17)34-4)22(30)24-18-11-15(5-8-19(18)33-3)9-10-23-14(2)29;1-10(18)8-15(20)17-13-9-12(4-5-14(13)21-3)6-7-16-11(2)19;1-13-7-4-5(10(11)12)2-3-6(7)9-8/h5-8,11-12,28H,9-10H2,1-4H3,(H,23,29)(H,24,30);4-5,9H,6-8H2,1-3H3,(H,16,19)(H,17,20);2-4H,1H3/q;;+1/b21-13?,26-25+;;.
What are the key properties of N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium?
N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium has a molecular weight of 943.95 g/mol, XLogP of 7.18, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium is sourced from PubChem (CID 158839039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).