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

C20H23Cl2N5O2S — CID 4718616

IUPACN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H23Cl2N5O2S/c1-3-28-18-11-15(12-23-8-9-30-20-24-25-26-27(20)2)10-17(22)19(18)29-13-14-4-6-16(21)7-5-14/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3
InChIKeyMEDVPCUAAQZXPO-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.38
Rot. Bonds11

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

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718616) has the molecular formula C20H23Cl2N5O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718616
Molecular FormulaC20H23Cl2N5O2S
Molecular Weight468.41 g/mol
Exact Mass467.09
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H23Cl2N5O2S/c1-3-28-18-11-15(12-23-8-9-30-20-24-25-26-27(20)2)10-17(22)19(18)29-13-14-4-6-16(21)7-5-14/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3
InChIKeyMEDVPCUAAQZXPO-UHFFFAOYSA-N
XLogP4.38
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.38
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-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718616) is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is MEDVPCUAAQZXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O2S/c1-3-28-18-11-15(12-23-8-9-30-20-24-25-26-27(20)2)10-17(22)19(18)29-13-14-4-6-16(21)7-5-14/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 468.41 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).