N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide

C25H26Cl2N2O2 — CID 4032449

IUPACN-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H26Cl2N2O2/c26-18-1-6-21(22(27)10-18)24(31)29-20-4-2-19(3-5-20)28-23(30)14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,28,30)(H,29,31)
InChIKeyJWRMFKWMQQXZHT-UHFFFAOYSA-N
MW457.40 g/mol
LogP6.79
Rot. Bonds5

About N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide

N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide (PubChem CID 4032449) has the molecular formula C25H26Cl2N2O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide
PubChem CID4032449
Molecular FormulaC25H26Cl2N2O2
Molecular Weight457.40 g/mol
Exact Mass456.14
IUPAC NameN-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H26Cl2N2O2/c26-18-1-6-21(22(27)10-18)24(31)29-20-4-2-19(3-5-20)28-23(30)14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,28,30)(H,29,31)
InChIKeyJWRMFKWMQQXZHT-UHFFFAOYSA-N
XLogP6.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide (CID 4032449) is N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide?
The InChIKey is JWRMFKWMQQXZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O2/c26-18-1-6-21(22(27)10-18)24(31)29-20-4-2-19(3-5-20)28-23(30)14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,28,30)(H,29,31).
What are the key properties of N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide?
N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide has a molecular weight of 457.40 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 4032449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).