N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide

C26H32ClN3O — CID 110179060

IUPACN-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide
SMILESCC12CC3(C)CC(C)(C1)CC(C(Cl)C(=O)Nc1ccc(Nc4ccccc4)nc1)(C2)C3
InChIInChI=1S/C26H32ClN3O/c1-23-12-24(2)14-25(3,13-23)17-26(15-23,16-24)21(27)22(31)30-19-9-10-20(28-11-19)29-18-7-5-4-6-8-18/h4-11,21H,12-17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyISQYIPJSLWCBEF-UHFFFAOYSA-N
MW438.02 g/mol
LogP6.76
Rot. Bonds5

About N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide

N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide (PubChem CID 110179060) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide.

Molecular Properties

Compound NameN-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide
PubChem CID110179060
Molecular FormulaC26H32ClN3O
Molecular Weight438.02 g/mol
Exact Mass437.22
IUPAC NameN-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide
SMILESCC12CC3(C)CC(C)(C1)CC(C(Cl)C(=O)Nc1ccc(Nc4ccccc4)nc1)(C2)C3
InChIInChI=1S/C26H32ClN3O/c1-23-12-24(2)14-25(3,13-23)17-26(15-23,16-24)21(27)22(31)30-19-9-10-20(28-11-19)29-18-7-5-4-6-8-18/h4-11,21H,12-17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyISQYIPJSLWCBEF-UHFFFAOYSA-N
XLogP6.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(6-anilino-3-pyridinyl)-2-methyl-3-methylsulfonylpropanamide
CID 129397342
N-(6-anilino-3-pyridinyl)-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119870640
N-(6-anilino-3-pyridinyl)-2-hydroxybenzamide
CID 110176412
1-[6-(4-bromoanilino)-3-pyridinyl]-3-phenylurea
CID 113019226
2-methyl-N-[6-(3-methylanilino)-3-pyridinyl]propanamide
CID 113016197
N-(6-anilino-3-pyridinyl)-3-phenylpropanamide
CID 113016040
(2S)-N-(6-anilino-3-pyridinyl)pyrrolidine-2-carboxamide;hydrochloride
CID 122081463
N-[6-(4-acetamidoanilino)-3-pyridinyl]-2-chlorobenzamide
CID 113020563
N-(6-anilino-3-pyridinyl)naphthalene-1-carboxamide
CID 110178232
2-methyl-N-[6-(4-piperidin-1-ylanilino)-3-pyridinyl]propanamide
CID 113021041
2-ethyl-N-[6-(3-methylanilino)-3-pyridinyl]butanamide
CID 113016204
1-[6-(2-ethylanilino)-3-pyridinyl]-3-phenylurea
CID 113017398

Frequently Asked Questions

What is the IUPAC name of N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide?
The IUPAC name of N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide (CID 110179060) is N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide.
What is the SMILES notation for N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide?
The canonical SMILES for N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide is CC12CC3(C)CC(C)(C1)CC(C(Cl)C(=O)Nc1ccc(Nc4ccccc4)nc1)(C2)C3.
What is the InChIKey of N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide?
The InChIKey is ISQYIPJSLWCBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O/c1-23-12-24(2)14-25(3,13-23)17-26(15-23,16-24)21(27)22(31)30-19-9-10-20(28-11-19)29-18-7-5-4-6-8-18/h4-11,21H,12-17H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide?
N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide has a molecular weight of 438.02 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-anilino-3-pyridinyl)-2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetamide is sourced from PubChem (CID 110179060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).