N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide

C34H43ClN2O2 — CID 126695533

IUPACN-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide
SMILESCc1cc(C(C)C)c(NC(=O)C(C(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C34H43ClN2O2/c1-19(2)26-15-23(9)16-27(20(3)4)31(26)36-33(38)30(24-13-11-10-12-14-24)34(39)37-32-28(21(5)6)17-25(35)18-29(32)22(7)8/h10-22,30H,1-9H3,(H,36,38)(H,37,39)
InChIKeyNQXSRDJLEAMMPH-UHFFFAOYSA-N
MW547.18 g/mol
LogP9.50
Rot. Bonds9

About N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide

N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide (PubChem CID 126695533) has the molecular formula C34H43ClN2O2 and a molecular weight of 547.18 g/mol. Its IUPAC name is N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide.

Molecular Properties

Compound NameN-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide
PubChem CID126695533
Molecular FormulaC34H43ClN2O2
Molecular Weight547.18 g/mol
Exact Mass546.30
IUPAC NameN-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide
SMILESCc1cc(C(C)C)c(NC(=O)C(C(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C34H43ClN2O2/c1-19(2)26-15-23(9)16-27(20(3)4)31(26)36-33(38)30(24-13-11-10-12-14-24)34(39)37-32-28(21(5)6)17-25(35)18-29(32)22(7)8/h10-22,30H,1-9H3,(H,36,38)(H,37,39)
InChIKeyNQXSRDJLEAMMPH-UHFFFAOYSA-N
XLogP9.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.18
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide?
The IUPAC name of N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide (CID 126695533) is N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide.
What is the SMILES notation for N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide?
The canonical SMILES for N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide is Cc1cc(C(C)C)c(NC(=O)C(C(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide?
The InChIKey is NQXSRDJLEAMMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN2O2/c1-19(2)26-15-23(9)16-27(20(3)4)31(26)36-33(38)30(24-13-11-10-12-14-24)34(39)37-32-28(21(5)6)17-25(35)18-29(32)22(7)8/h10-22,30H,1-9H3,(H,36,38)(H,37,39).
What are the key properties of N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide?
N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide has a molecular weight of 547.18 g/mol, XLogP of 9.50, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2,6-di(propan-2-yl)phenyl]-N'-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-phenylpropanediamide is sourced from PubChem (CID 126695533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).