N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C20H25N5O2S — CID 4724402

IUPACN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1
InChIInChI=1S/C20H25N5O2S/c1-3-26-18-11-7-10-17(19(18)27-15-16-8-5-4-6-9-16)14-21-12-13-28-20-22-23-24-25(20)2/h4-11,21H,3,12-15H2,1-2H3
InChIKeyMSVYHSOSPUNZAF-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.07
Rot. Bonds11

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

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4724402) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4724402
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1
InChIInChI=1S/C20H25N5O2S/c1-3-26-18-11-7-10-17(19(18)27-15-16-8-5-4-6-9-16)14-21-12-13-28-20-22-23-24-25(20)2/h4-11,21H,3,12-15H2,1-2H3
InChIKeyMSVYHSOSPUNZAF-UHFFFAOYSA-N
XLogP3.07
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.07
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-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4724883
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292632
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212634
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292759
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 11948812
N-[(2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485942
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727571
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212768
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66532694
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66531779
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53351267

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4724402) is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is CCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1.
What is the InChIKey of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is MSVYHSOSPUNZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-3-26-18-11-7-10-17(19(18)27-15-16-8-5-4-6-9-16)14-21-12-13-28-20-22-23-24-25(20)2/h4-11,21H,3,12-15H2,1-2H3.
What are the key properties of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 399.52 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4724402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).