N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide

C18H27N3O — CID 82224567

IUPACN-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
SMILESCC1(C)CC2CC(C)(CN2CC(=O)Nc2ccc(N)cc2)C1
InChIInChI=1S/C18H27N3O/c1-17(2)8-15-9-18(3,11-17)12-21(15)10-16(22)20-14-6-4-13(19)5-7-14/h4-7,15H,8-12,19H2,1-3H3,(H,20,22)
InChIKeyIWRUUSOZSIOHPL-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.11
Rot. Bonds3

About N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide

N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide (PubChem CID 82224567) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
PubChem CID82224567
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
SMILESCC1(C)CC2CC(C)(CN2CC(=O)Nc2ccc(N)cc2)C1
InChIInChI=1S/C18H27N3O/c1-17(2)8-15-9-18(3,11-17)12-21(15)10-16(22)20-14-6-4-13(19)5-7-14/h4-7,15H,8-12,19H2,1-3H3,(H,20,22)
InChIKeyIWRUUSOZSIOHPL-UHFFFAOYSA-N
XLogP3.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11186525
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]acetic acid
CID 82042880
2-(6-azabicyclo[3.2.1]octan-6-yl)-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11166156
2-[4-(dimethylamino)piperidin-1-yl]-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11224464
N-(4-aminophenyl)-2-oxo-N-phenyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108525389
ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate
CID 5055856
3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
CID 2502625
methyl 4-chloro-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2023671
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-acetamidobenzoate
CID 4074971
3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
CID 50932554
methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 7859072

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The IUPAC name of N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide (CID 82224567) is N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The canonical SMILES for N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide is CC1(C)CC2CC(C)(CN2CC(=O)Nc2ccc(N)cc2)C1.
What is the InChIKey of N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The InChIKey is IWRUUSOZSIOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-17(2)8-15-9-18(3,11-17)12-21(15)10-16(22)20-14-6-4-13(19)5-7-14/h4-7,15H,8-12,19H2,1-3H3,(H,20,22).
What are the key properties of N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide has a molecular weight of 301.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide is sourced from PubChem (CID 82224567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).