N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine

C26H42N2O2 — CID 68576619

IUPACN-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
SMILESCN(CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1)C1CCCCC1
InChIInChI=1S/C26H42N2O2/c1-27(24-8-3-2-4-9-24)22-26(14-20-29-21-15-26)23-10-12-25(13-11-23)30-19-7-18-28-16-5-6-17-28/h10-13,24H,2-9,14-22H2,1H3
InChIKeyDUJWSLPKNTXMIW-UHFFFAOYSA-N
MW414.63 g/mol
LogP4.86
Rot. Bonds9

About N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine

N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine (PubChem CID 68576619) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
PubChem CID68576619
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC NameN-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
SMILESCN(CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1)C1CCCCC1
InChIInChI=1S/C26H42N2O2/c1-27(24-8-3-2-4-9-24)22-26(14-20-29-21-15-26)23-10-12-25(13-11-23)30-19-7-18-28-16-5-6-17-28/h10-13,24H,2-9,14-22H2,1H3
InChIKeyDUJWSLPKNTXMIW-UHFFFAOYSA-N
XLogP4.86
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine?
The IUPAC name of N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine (CID 68576619) is N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine?
The canonical SMILES for N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine is CN(CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1)C1CCCCC1.
What is the InChIKey of N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine?
The InChIKey is DUJWSLPKNTXMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2/c1-27(24-8-3-2-4-9-24)22-26(14-20-29-21-15-26)23-10-12-25(13-11-23)30-19-7-18-28-16-5-6-17-28/h10-13,24H,2-9,14-22H2,1H3.
What are the key properties of N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine?
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine has a molecular weight of 414.63 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine is sourced from PubChem (CID 68576619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).