N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide

C20H30ClFN4O2 — CID 169215782

IUPACN-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide
SMILESCCN1CC2CC(C1)N2CC(=O)NC(C)(C)C.O=CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H25N3O.C7H5ClFNO/c1-5-15-7-10-6-11(8-15)16(10)9-12(17)14-13(2,3)4;8-6-3-5(10-4-11)1-2-7(6)9/h10-11H,5-9H2,1-4H3,(H,14,17);1-4H,(H,10,11)
InChIKeyZQYMCHOJOKZMGQ-UHFFFAOYSA-N
MW412.94 g/mol
LogP2.73
Rot. Bonds5

About N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide

N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide (PubChem CID 169215782) has the molecular formula C20H30ClFN4O2 and a molecular weight of 412.94 g/mol. Its IUPAC name is N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide
PubChem CID169215782
Molecular FormulaC20H30ClFN4O2
Molecular Weight412.94 g/mol
Exact Mass412.20
IUPAC NameN-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide
SMILESCCN1CC2CC(C1)N2CC(=O)NC(C)(C)C.O=CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H25N3O.C7H5ClFNO/c1-5-15-7-10-6-11(8-15)16(10)9-12(17)14-13(2,3)4;8-6-3-5(10-4-11)1-2-7(6)9/h10-11H,5-9H2,1-4H3,(H,14,17);1-4H,(H,10,11)
InChIKeyZQYMCHOJOKZMGQ-UHFFFAOYSA-N
XLogP2.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
CID 169215721
2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide
CID 169216011
N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215853
2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide
CID 170266925
N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169215701
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 103576696
2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995634
N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215780
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 8904218
2-(3-aminopyrrolidin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide;hydrochloride
CID 119917629
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9131120
N-(3-chloro-4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642472

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide?
The IUPAC name of N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide (CID 169215782) is N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide.
What is the SMILES notation for N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide?
The canonical SMILES for N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide is CCN1CC2CC(C1)N2CC(=O)NC(C)(C)C.O=CNc1ccc(F)c(Cl)c1.
What is the InChIKey of N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide?
The InChIKey is ZQYMCHOJOKZMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.C7H5ClFNO/c1-5-15-7-10-6-11(8-15)16(10)9-12(17)14-13(2,3)4;8-6-3-5(10-4-11)1-2-7(6)9/h10-11H,5-9H2,1-4H3,(H,14,17);1-4H,(H,10,11).
What are the key properties of N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide?
N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide has a molecular weight of 412.94 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide is sourced from PubChem (CID 169215782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).