N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine

C41H66N4O4 — CID 158206148

IUPACN,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine
SMILESCN(C)CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.CNC1(c2ccc(OCCCN3CCCCC3)cc2)CCOCC1
InChIInChI=1S/C21H34N2O2.C20H32N2O2/c1-22(2)18-21(10-16-24-17-11-21)19-6-8-20(9-7-19)25-15-5-14-23-12-3-4-13-23;1-21-20(10-16-23-17-11-20)18-6-8-19(9-7-18)24-15-5-14-22-12-3-2-4-13-22/h6-9H,3-5,10-18H2,1-2H3;6-9,21H,2-5,10-17H2,1H3
InChIKeyGBNDVEFBIUPPEG-UHFFFAOYSA-N
MW679.00 g/mol
LogP6.33
Rot. Bonds15

About N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine

N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine (PubChem CID 158206148) has the molecular formula C41H66N4O4 and a molecular weight of 679.00 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine
PubChem CID158206148
Molecular FormulaC41H66N4O4
Molecular Weight679.00 g/mol
Exact Mass678.51
IUPAC NameN,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine
SMILESCN(C)CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.CNC1(c2ccc(OCCCN3CCCCC3)cc2)CCOCC1
InChIInChI=1S/C21H34N2O2.C20H32N2O2/c1-22(2)18-21(10-16-24-17-11-21)19-6-8-20(9-7-19)25-15-5-14-23-12-3-4-13-23;1-21-20(10-16-23-17-11-20)18-6-8-19(9-7-18)24-15-5-14-22-12-3-2-4-13-22/h6-9H,3-5,10-18H2,1-2H3;6-9,21H,2-5,10-17H2,1H3
InChIKeyGBNDVEFBIUPPEG-UHFFFAOYSA-N
XLogP6.33
TPSA58.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.00
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine with MolForge

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Related Compounds

N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine
CID 68576692
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
CID 68576619
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclopentanamine
CID 68577910
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
1-[4-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
CID 68578158
4-[(dimethylamino)methyl]-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexan-1-ol
CID 23091669
ethyl 4-[3-[4-[4-[(dimethylamino)methyl]oxan-4-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 59837463
N,N-dimethyl-1-[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 141125875
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxan-4-yl]-N,N-dimethylmethanamine
CID 59837509

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine?
The IUPAC name of N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine (CID 158206148) is N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine?
The canonical SMILES for N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine is CN(C)CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1.CNC1(c2ccc(OCCCN3CCCCC3)cc2)CCOCC1.
What is the InChIKey of N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine?
The InChIKey is GBNDVEFBIUPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2.C20H32N2O2/c1-22(2)18-21(10-16-24-17-11-21)19-6-8-20(9-7-19)25-15-5-14-23-12-3-4-13-23;1-21-20(10-16-23-17-11-20)18-6-8-19(9-7-18)24-15-5-14-22-12-3-2-4-13-22/h6-9H,3-5,10-18H2,1-2H3;6-9,21H,2-5,10-17H2,1H3.
What are the key properties of N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine?
N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine has a molecular weight of 679.00 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine is sourced from PubChem (CID 158206148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).