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

C19H22ClN5O2S — CID 4718666

IUPACN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C19H22ClN5O2S/c1-25-19(22-23-24-25)28-9-8-21-12-15-10-16(20)18(17(11-15)26-2)27-13-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3
InChIKeyGDQJLMOGWURFDJ-UHFFFAOYSA-N
MW419.94 g/mol
LogP3.33
Rot. Bonds10

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

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718666) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718666
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C19H22ClN5O2S/c1-25-19(22-23-24-25)28-9-8-21-12-15-10-16(20)18(17(11-15)26-2)27-13-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3
InChIKeyGDQJLMOGWURFDJ-UHFFFAOYSA-N
XLogP3.33
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 53.33
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-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718666) is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is GDQJLMOGWURFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S/c1-25-19(22-23-24-25)28-9-8-21-12-15-10-16(20)18(17(11-15)26-2)27-13-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 419.94 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).