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

C36H50Cl2N8O2 — CID 18335465

IUPACN-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide
SMILESCCCCC(CC)OCNc1cc(Cl)c(-n2nc(C(C)(C)C)c(C#N)c2/N=N/c2ccc(N(C(C)C)C(C)C)cc2NC(C)=O)c(Cl)c1
InChIInChI=1S/C36H50Cl2N8O2/c1-11-13-14-27(12-2)48-21-40-25-17-29(37)33(30(38)18-25)46-35(28(20-39)34(44-46)36(8,9)10)43-42-31-16-15-26(19-32(31)41-24(7)47)45(22(3)4)23(5)6/h15-19,22-23,27,40H,11-14,21H2,1-10H3,(H,41,47)/b43-42+
InChIKeyRBTBVFFPTHENRL-HBSCQBRPSA-N
MW697.76 g/mol
LogP10.70
Rot. Bonds15

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

N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide (PubChem CID 18335465) has the molecular formula C36H50Cl2N8O2 and a molecular weight of 697.76 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-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]phenyl]acetamide
PubChem CID18335465
Molecular FormulaC36H50Cl2N8O2
Molecular Weight697.76 g/mol
Exact Mass696.34
IUPAC NameN-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide
SMILESCCCCC(CC)OCNc1cc(Cl)c(-n2nc(C(C)(C)C)c(C#N)c2/N=N/c2ccc(N(C(C)C)C(C)C)cc2NC(C)=O)c(Cl)c1
InChIInChI=1S/C36H50Cl2N8O2/c1-11-13-14-27(12-2)48-21-40-25-17-29(37)33(30(38)18-25)46-35(28(20-39)34(44-46)36(8,9)10)43-42-31-16-15-26(19-32(31)41-24(7)47)45(22(3)4)23(5)6/h15-19,22-23,27,40H,11-14,21H2,1-10H3,(H,41,47)/b43-42+
InChIKeyRBTBVFFPTHENRL-HBSCQBRPSA-N
XLogP10.70
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]phenyl]acetamide (CID 18335465) is N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]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-[di(propan-2-yl)amino]phenyl]acetamide is CCCCC(CC)OCNc1cc(Cl)c(-n2nc(C(C)(C)C)c(C#N)c2/N=N/c2ccc(N(C(C)C)C(C)C)cc2NC(C)=O)c(Cl)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-[di(propan-2-yl)amino]phenyl]acetamide?
The InChIKey is RBTBVFFPTHENRL-HBSCQBRPSA-N. The full InChI is InChI=1S/C36H50Cl2N8O2/c1-11-13-14-27(12-2)48-21-40-25-17-29(37)33(30(38)18-25)46-35(28(20-39)34(44-46)36(8,9)10)43-42-31-16-15-26(19-32(31)41-24(7)47)45(22(3)4)23(5)6/h15-19,22-23,27,40H,11-14,21H2,1-10H3,(H,41,47)/b43-42+.
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-[di(propan-2-yl)amino]phenyl]acetamide?
N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide has a molecular weight of 697.76 g/mol, XLogP of 10.70, 15 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-[di(propan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 18335465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).