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

C25H28ClN5O2S — CID 17333247

IUPACN-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C25H27N5O2S.ClH/c1-2-31-24-17-21(13-14-23(24)32-19-20-9-5-3-6-10-20)18-26-15-16-33-25-27-28-29-30(25)22-11-7-4-8-12-22;/h3-14,17,26H,2,15-16,18-19H2,1H3;1H
InChIKeyJMXWOULYNVAXRR-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.94
Rot. Bonds12

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

N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17333247) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17333247
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC NameN-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C25H27N5O2S.ClH/c1-2-31-24-17-21(13-14-23(24)32-19-20-9-5-3-6-10-20)18-26-15-16-33-25-27-28-29-30(25)22-11-7-4-8-12-22;/h3-14,17,26H,2,15-16,18-19H2,1H3;1H
InChIKeyJMXWOULYNVAXRR-UHFFFAOYSA-N
XLogP4.94
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.94
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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Related Compounds

N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724701
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724776
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333263
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333274
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4721567
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17333247) is N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is JMXWOULYNVAXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S.ClH/c1-2-31-24-17-21(13-14-23(24)32-19-20-9-5-3-6-10-20)18-26-15-16-33-25-27-28-29-30(25)22-11-7-4-8-12-22;/h3-14,17,26H,2,15-16,18-19H2,1H3;1H.
What are the key properties of N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 498.05 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17333247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).