N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide

C33H50N4O4 — CID 57020215

IUPACN-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2ccc(CCCCN(C=O)OC(C)(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H50N4O4/c1-5-6-7-8-9-10-11-12-13-14-18-29-21-24-31(32(26-29)37(39)40)35-34-30-22-19-28(20-23-30)17-15-16-25-36(27-38)41-33(2,3)4/h19-24,26-27H,5-18,25H2,1-4H3/b35-34+
InChIKeyFHWKXCJCXPBTDI-XAHDOWKMSA-N
MW566.79 g/mol
LogP9.98
Rot. Bonds21

About N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide

N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide (PubChem CID 57020215) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide.

Molecular Properties

Compound NameN-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide
PubChem CID57020215
Molecular FormulaC33H50N4O4
Molecular Weight566.79 g/mol
Exact Mass566.38
IUPAC NameN-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2ccc(CCCCN(C=O)OC(C)(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H50N4O4/c1-5-6-7-8-9-10-11-12-13-14-18-29-21-24-31(32(26-29)37(39)40)35-34-30-22-19-28(20-23-30)17-15-16-25-36(27-38)41-33(2,3)4/h19-24,26-27H,5-18,25H2,1-4H3/b35-34+
InChIKeyFHWKXCJCXPBTDI-XAHDOWKMSA-N
XLogP9.98
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline
CID 165365332
4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline
CID 165365420
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768
bis(4-decylphenyl)diazene
CID 71359462
2-nitro-4-octadecylphenol
CID 19847264
1-azido-4-butyl-2-nitrobenzene
CID 150606918
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(4-butylphenyl)-(2-chloro-4-octoxyphenyl)diazene
CID 2753424
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
CID 101009194
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The IUPAC name of N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide (CID 57020215) is N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide.
What is the SMILES notation for N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The canonical SMILES for N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide is CCCCCCCCCCCCc1ccc(/N=N/c2ccc(CCCCN(C=O)OC(C)(C)C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The InChIKey is FHWKXCJCXPBTDI-XAHDOWKMSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-5-6-7-8-9-10-11-12-13-14-18-29-21-24-31(32(26-29)37(39)40)35-34-30-22-19-28(20-23-30)17-15-16-25-36(27-38)41-33(2,3)4/h19-24,26-27H,5-18,25H2,1-4H3/b35-34+.
What are the key properties of N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide has a molecular weight of 566.79 g/mol, XLogP of 9.98, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide is sourced from PubChem (CID 57020215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).