N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C19H21Cl2N5O2S — CID 4718264

IUPACN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N5O2S/c1-26-19(23-24-25-26)29-9-8-22-11-13-4-3-5-17(27-2)18(13)28-12-14-6-7-15(20)10-16(14)21/h3-7,10,22H,8-9,11-12H2,1-2H3
InChIKeyPVLAYILHXSAUPN-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.99
Rot. Bonds10

About N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718264) has the molecular formula C19H21Cl2N5O2S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718264
Molecular FormulaC19H21Cl2N5O2S
Molecular Weight454.38 g/mol
Exact Mass453.08
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl2N5O2S/c1-26-19(23-24-25-26)29-9-8-22-11-13-4-3-5-17(27-2)18(13)28-12-14-6-7-15(20)10-16(14)21/h3-7,10,22H,8-9,11-12H2,1-2H3
InChIKeyPVLAYILHXSAUPN-UHFFFAOYSA-N
XLogP3.99
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.99
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-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718264) is N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cccc(CNCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is PVLAYILHXSAUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2S/c1-26-19(23-24-25-26)29-9-8-22-11-13-4-3-5-17(27-2)18(13)28-12-14-6-7-15(20)10-16(14)21/h3-7,10,22H,8-9,11-12H2,1-2H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 454.38 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).