N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide

C46H70Cl2N8O2 — CID 18335466

IUPACN-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NCOC(CC)CCCC)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C46H70Cl2N8O2/c1-9-13-16-18-20-22-27-55(28-23-21-19-17-14-10-2)36-25-26-41(42(31-36)51-34(5)57)52-53-45-38(32-49)44(46(6,7)8)54-56(45)43-39(47)29-35(30-40(43)48)50-33-58-37(12-4)24-15-11-3/h25-26,29-31,37,50H,9-24,27-28,33H2,1-8H3,(H,51,57)/b53-52+
InChIKeyMFAPSGBNIHGSDR-KNPAHQFXSA-N
MW838.03 g/mol
LogP14.60
Rot. Bonds27

About N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide

N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide (PubChem CID 18335466) has the molecular formula C46H70Cl2N8O2 and a molecular weight of 838.03 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
PubChem CID18335466
Molecular FormulaC46H70Cl2N8O2
Molecular Weight838.03 g/mol
Exact Mass836.50
IUPAC NameN-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NCOC(CC)CCCC)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C46H70Cl2N8O2/c1-9-13-16-18-20-22-27-55(28-23-21-19-17-14-10-2)36-25-26-41(42(31-36)51-34(5)57)52-53-45-38(32-49)44(46(6,7)8)54-56(45)43-39(47)29-35(30-40(43)48)50-33-58-37(12-4)24-15-11-3/h25-26,29-31,37,50H,9-24,27-28,33H2,1-8H3,(H,51,57)/b53-52+
InChIKeyMFAPSGBNIHGSDR-KNPAHQFXSA-N
XLogP14.60
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.03
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The IUPAC name of N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide (CID 18335466) is N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide is CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NCOC(CC)CCCC)cc2Cl)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The InChIKey is MFAPSGBNIHGSDR-KNPAHQFXSA-N. The full InChI is InChI=1S/C46H70Cl2N8O2/c1-9-13-16-18-20-22-27-55(28-23-21-19-17-14-10-2)36-25-26-41(42(31-36)51-34(5)57)52-53-45-38(32-49)44(46(6,7)8)54-56(45)43-39(47)29-35(30-40(43)48)50-33-58-37(12-4)24-15-11-3/h25-26,29-31,37,50H,9-24,27-28,33H2,1-8H3,(H,51,57)/b53-52+.
What are the key properties of N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide has a molecular weight of 838.03 g/mol, XLogP of 14.60, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide is sourced from PubChem (CID 18335466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).