N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C19H23N5O2S — CID 6485915

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OC
InChIInChI=1S/C19H23N5O2S/c1-3-26-18-13-15(9-10-17(18)25-2)14-20-11-12-27-19-21-22-23-24(19)16-7-5-4-6-8-16/h4-10,13,20H,3,11-12,14H2,1-2H3
InChIKeyIDMWDCQKQUPDJJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.95
Rot. Bonds10

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 6485915) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID6485915
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OC
InChIInChI=1S/C19H23N5O2S/c1-3-26-18-13-15(9-10-17(18)25-2)14-20-11-12-27-19-21-22-23-24(19)16-7-5-4-6-8-16/h4-10,13,20H,3,11-12,14H2,1-2H3
InChIKeyIDMWDCQKQUPDJJ-UHFFFAOYSA-N
XLogP2.95
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 6485915) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is IDMWDCQKQUPDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-3-26-18-13-15(9-10-17(18)25-2)14-20-11-12-27-19-21-22-23-24(19)16-7-5-4-6-8-16/h4-10,13,20H,3,11-12,14H2,1-2H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 385.49 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 6485915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).