N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C20H25N5O2S — CID 4719572

IUPACN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C20H25N5O2S/c1-15-4-6-16(7-5-15)14-27-18-9-8-17(12-19(18)26-3)13-21-10-11-28-20-22-23-24-25(20)2/h4-9,12,21H,10-11,13-14H2,1-3H3
InChIKeyDUXABYWEARCSOE-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.99
Rot. Bonds10

About N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4719572) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4719572
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C20H25N5O2S/c1-15-4-6-16(7-5-15)14-27-18-9-8-17(12-19(18)26-3)13-21-10-11-28-20-22-23-24-25(20)2/h4-9,12,21H,10-11,13-14H2,1-3H3
InChIKeyDUXABYWEARCSOE-UHFFFAOYSA-N
XLogP2.99
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4719572) is N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is DUXABYWEARCSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-15-4-6-16(7-5-15)14-27-18-9-8-17(12-19(18)26-3)13-21-10-11-28-20-22-23-24-25(20)2/h4-9,12,21H,10-11,13-14H2,1-3H3.
What are the key properties of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 399.52 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4719572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).