cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone

C18H24N2O2 — CID 70191939

IUPACcyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILESO=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3)cc1)C1CC1
InChIInChI=1S/C18H24N2O2/c21-18(13-2-3-13)14-4-6-17(7-5-14)22-9-1-8-20-12-15-10-16(20)11-19-15/h4-7,13,15-16,19H,1-3,8-12H2/t15-,16-/m0/s1
InChIKeyNYHMYDWHSIRGPJ-HOTGVXAUSA-N
MW300.40 g/mol
LogP2.09
Rot. Bonds7

About cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone

cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone (PubChem CID 70191939) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
PubChem CID70191939
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Namecyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILESO=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3)cc1)C1CC1
InChIInChI=1S/C18H24N2O2/c21-18(13-2-3-13)14-4-6-17(7-5-14)22-9-1-8-20-12-15-10-16(20)11-19-15/h4-7,13,15-16,19H,1-3,8-12H2/t15-,16-/m0/s1
InChIKeyNYHMYDWHSIRGPJ-HOTGVXAUSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 18540253
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
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69356260
cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
cyclopropyl-[1-(3-phenoxypropyl)pyrrol-3-yl]methanone
CID 79097089
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide
CID 91304085
cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
CID 94780031
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone?
The IUPAC name of cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone (CID 70191939) is cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone is O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3)cc1)C1CC1.
What is the InChIKey of cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone?
The InChIKey is NYHMYDWHSIRGPJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-18(13-2-3-13)14-4-6-17(7-5-14)22-9-1-8-20-12-15-10-16(20)11-19-15/h4-7,13,15-16,19H,1-3,8-12H2/t15-,16-/m0/s1.
What are the key properties of cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone?
cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone has a molecular weight of 300.40 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone is sourced from PubChem (CID 70191939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).