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

C24H23Cl2N5O2S — CID 4724703

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H23Cl2N5O2S/c1-32-23-13-17(7-10-22(23)33-16-18-8-9-19(25)14-21(18)26)15-27-11-12-34-24-28-29-30-31(24)20-5-3-2-4-6-20/h2-10,13-14,27H,11-12,15-16H2,1H3
InChIKeyIQGKNBHQGJDEOD-UHFFFAOYSA-N
MW516.45 g/mol
LogP5.44
Rot. Bonds11

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

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4724703) has the molecular formula C24H23Cl2N5O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID4724703
Molecular FormulaC24H23Cl2N5O2S
Molecular Weight516.45 g/mol
Exact Mass515.09
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H23Cl2N5O2S/c1-32-23-13-17(7-10-22(23)33-16-18-8-9-19(25)14-21(18)26)15-27-11-12-34-24-28-29-30-31(24)20-5-3-2-4-6-20/h2-10,13-14,27H,11-12,15-16H2,1H3
InChIKeyIQGKNBHQGJDEOD-UHFFFAOYSA-N
XLogP5.44
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 55.44
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-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724701
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725055
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724776
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333307
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724734
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66534474
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 4724703) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is IQGKNBHQGJDEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O2S/c1-32-23-13-17(7-10-22(23)33-16-18-8-9-19(25)14-21(18)26)15-27-11-12-34-24-28-29-30-31(24)20-5-3-2-4-6-20/h2-10,13-14,27H,11-12,15-16H2,1H3.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 516.45 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4724703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).