azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone

C24H39N3O3 — CID 68579025

IUPACazane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone
SMILESCC1(C)CCN1C(=O)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.N
InChIInChI=1S/C24H36N2O3.H3N/c1-23(2)10-16-26(23)22(27)24(11-18-28-19-12-24)20-6-8-21(9-7-20)29-17-5-15-25-13-3-4-14-25;/h6-9H,3-5,10-19H2,1-2H3;1H3
InChIKeyJESJBYCPLHREEE-UHFFFAOYSA-N
MW417.59 g/mol
LogP3.77
Rot. Bonds7

About azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone

azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone (PubChem CID 68579025) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone.

Molecular Properties

Compound Nameazane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone
PubChem CID68579025
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Nameazane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone
SMILESCC1(C)CCN1C(=O)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.N
InChIInChI=1S/C24H36N2O3.H3N/c1-23(2)10-16-26(23)22(27)24(11-18-28-19-12-24)20-6-8-21(9-7-20)29-17-5-15-25-13-3-4-14-25;/h6-9H,3-5,10-19H2,1-2H3;1H3
InChIKeyJESJBYCPLHREEE-UHFFFAOYSA-N
XLogP3.77
TPSA77.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.77
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

N,N-dimethyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68575652
N-cyclopentyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68577879
N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68578480
4-[4-(3-morpholin-4-ylpropoxy)phenyl]oxane-4-carboxylic acid;hydrochloride
CID 68577604
guanidine;4-[4-[3-(1,4-oxazepan-4-yl)propoxy]phenyl]oxane-4-carboxylic acid
CID 68578687
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
methanimidoyl 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboximidate
CID 143132653
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
(4-hydroxypiperidin-1-yl)-[1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexyl]methanone
CID 68576312
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclopentanamine
CID 68577910

Frequently Asked Questions

What is the IUPAC name of azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone?
The IUPAC name of azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone (CID 68579025) is azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone.
What is the SMILES notation for azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone?
The canonical SMILES for azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone is CC1(C)CCN1C(=O)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.N.
What is the InChIKey of azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone?
The InChIKey is JESJBYCPLHREEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3.H3N/c1-23(2)10-16-26(23)22(27)24(11-18-28-19-12-24)20-6-8-21(9-7-20)29-17-5-15-25-13-3-4-14-25;/h6-9H,3-5,10-19H2,1-2H3;1H3.
What are the key properties of azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone?
azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone has a molecular weight of 417.59 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2,2-dimethylazetidin-1-yl)-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanone is sourced from PubChem (CID 68579025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).