N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

C18H24Cl2N2O2 — CID 108881051

IUPACN-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)NCOc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C18H24Cl2N2O2/c1-17(2)7-13-8-18(3,9-17)10-22(13)16(23)21-11-24-15-5-4-12(19)6-14(15)20/h4-6,13H,7-11H2,1-3H3,(H,21,23)
InChIKeySXVBULMPZCHUAM-UHFFFAOYSA-N
MW371.31 g/mol
LogP4.94
Rot. Bonds3

About N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 108881051) has the molecular formula C18H24Cl2N2O2 and a molecular weight of 371.31 g/mol. Its IUPAC name is N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID108881051
Molecular FormulaC18H24Cl2N2O2
Molecular Weight371.31 g/mol
Exact Mass370.12
IUPAC NameN-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)NCOc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C18H24Cl2N2O2/c1-17(2)7-13-8-18(3,9-17)10-22(13)16(23)21-11-24-15-5-4-12(19)6-14(15)20/h4-6,13H,7-11H2,1-3H3,(H,21,23)
InChIKeySXVBULMPZCHUAM-UHFFFAOYSA-N
XLogP4.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide with MolForge

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Related Compounds

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 23736823
N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108882127
2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide
CID 50936429
(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
N-[(2,4-dichlorophenoxy)methyl]piperidine-1-carboxamide
CID 108880950
N-(4-amino-2-chlorophenyl)-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108516140
2-(2-acetyl-4,6-dichlorophenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3447333
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412518
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412519
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787318
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108518983

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 108881051) is N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)CC2CC(C)(CN2C(=O)NCOc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is SXVBULMPZCHUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O2/c1-17(2)7-13-8-18(3,9-17)10-22(13)16(23)21-11-24-15-5-4-12(19)6-14(15)20/h4-6,13H,7-11H2,1-3H3,(H,21,23).
What are the key properties of N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 371.31 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 108881051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).