3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

C21H29N3O3 — CID 18540253

IUPAC3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESNCCC(=O)N1CC2CC1CN2CCCOc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C21H29N3O3/c22-9-8-20(25)24-14-17-12-18(24)13-23(17)10-1-11-27-19-6-4-16(5-7-19)21(26)15-2-3-15/h4-7,15,17-18H,1-3,8-14,22H2
InChIKeyHKHUARFSWKGGIQ-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.68
Rot. Bonds9

About 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 18540253) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
PubChem CID18540253
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESNCCC(=O)N1CC2CC1CN2CCCOc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C21H29N3O3/c22-9-8-20(25)24-14-17-12-18(24)13-23(17)10-1-11-27-19-6-4-16(5-7-19)21(26)15-2-3-15/h4-7,15,17-18H,1-3,8-14,22H2
InChIKeyHKHUARFSWKGGIQ-UHFFFAOYSA-N
XLogP1.68
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
CID 70190972
[(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid
CID 70191924
cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
CID 70191939
[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10345141
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69356260
tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58610730
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540
(2R)-2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylic acid
CID 70032354
cyclopropyl-[1-(3-phenoxypropyl)pyrrol-3-yl]methanone
CID 79097089
cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The IUPAC name of 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 18540253) is 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is NCCC(=O)N1CC2CC1CN2CCCOc1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The InChIKey is HKHUARFSWKGGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c22-9-8-20(25)24-14-17-12-18(24)13-23(17)10-1-11-27-19-6-4-16(5-7-19)21(26)15-2-3-15/h4-7,15,17-18H,1-3,8-14,22H2.
What are the key properties of 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 371.48 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 18540253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).