N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine

C42H66N4O3S2 — CID 159513159

IUPACN-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine
SMILESCC(=O)NCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1.CCNCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C21H32N2O2S.C21H34N2OS/c1-18(24)22-17-21(9-14-25-15-10-21)19-5-7-20(8-6-19)26-16-4-13-23-11-2-3-12-23;1-2-22-18-21(10-15-24-16-11-21)19-6-8-20(9-7-19)25-17-5-14-23-12-3-4-13-23/h5-8H,2-4,9-17H2,1H3,(H,22,24);6-9,22H,2-5,10-18H2,1H3
InChIKeyMAVYIHRQAKMRDO-UHFFFAOYSA-N
MW739.15 g/mol
LogP7.37
Rot. Bonds17

About N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine

N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine (PubChem CID 159513159) has the molecular formula C42H66N4O3S2 and a molecular weight of 739.15 g/mol. Its IUPAC name is N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine
PubChem CID159513159
Molecular FormulaC42H66N4O3S2
Molecular Weight739.15 g/mol
Exact Mass738.46
IUPAC NameN-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine
SMILESCC(=O)NCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1.CCNCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C21H32N2O2S.C21H34N2OS/c1-18(24)22-17-21(9-14-25-15-10-21)19-5-7-20(8-6-19)26-16-4-13-23-11-2-3-12-23;1-2-22-18-21(10-15-24-16-11-21)19-6-8-20(9-7-19)25-17-5-14-23-12-3-4-13-23/h5-8H,2-4,9-17H2,1H3,(H,22,24);6-9,22H,2-5,10-18H2,1H3
InChIKeyMAVYIHRQAKMRDO-UHFFFAOYSA-N
XLogP7.37
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.15
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine (CID 159513159) is N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine is CC(=O)NCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1.CCNCC1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine?
The InChIKey is MAVYIHRQAKMRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S.C21H34N2OS/c1-18(24)22-17-21(9-14-25-15-10-21)19-5-7-20(8-6-19)26-16-4-13-23-11-2-3-12-23;1-2-22-18-21(10-15-24-16-11-21)19-6-8-20(9-7-19)25-17-5-14-23-12-3-4-13-23/h5-8H,2-4,9-17H2,1H3,(H,22,24);6-9,22H,2-5,10-18H2,1H3.
What are the key properties of N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine?
N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine has a molecular weight of 739.15 g/mol, XLogP of 7.37, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]acetamide;N-[[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methyl]ethanamine is sourced from PubChem (CID 159513159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).