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

C19H23N5O2S — CID 4718238

IUPACN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1
InChIInChI=1S/C19H23N5O2S/c1-24-19(21-22-23-24)27-12-11-20-13-16-9-6-10-17(25-2)18(16)26-14-15-7-4-3-5-8-15/h3-10,20H,11-14H2,1-2H3
InChIKeyVIQIHFAWPDAXJP-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.68
Rot. Bonds10

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

N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718238) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718238
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1
InChIInChI=1S/C19H23N5O2S/c1-24-19(21-22-23-24)27-12-11-20-13-16-9-6-10-17(25-2)18(16)26-14-15-7-4-3-5-8-15/h3-10,20H,11-14H2,1-2H3
InChIKeyVIQIHFAWPDAXJP-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718238) is N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is VIQIHFAWPDAXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-24-19(21-22-23-24)27-12-11-20-13-16-9-6-10-17(25-2)18(16)26-14-15-7-4-3-5-8-15/h3-10,20H,11-14H2,1-2H3.
What are the key properties of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 385.49 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).