N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C23H23Cl2N5OS — CID 17158638

IUPACN-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Clc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H22ClN5OS.ClH/c24-21-15-19(11-12-22(21)30-17-18-7-3-1-4-8-18)16-25-13-14-31-23-26-27-28-29(23)20-9-5-2-6-10-20;/h1-12,15,25H,13-14,16-17H2;1H
InChIKeySQPFXKMIQAPTOR-UHFFFAOYSA-N
MW488.44 g/mol
LogP5.20
Rot. Bonds10

About N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17158638) has the molecular formula C23H23Cl2N5OS and a molecular weight of 488.44 g/mol. Its IUPAC name is N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17158638
Molecular FormulaC23H23Cl2N5OS
Molecular Weight488.44 g/mol
Exact Mass487.10
IUPAC NameN-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Clc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H22ClN5OS.ClH/c24-21-15-19(11-12-22(21)30-17-18-7-3-1-4-8-18)16-25-13-14-31-23-26-27-28-29(23)20-9-5-2-6-10-20;/h1-12,15,25H,13-14,16-17H2;1H
InChIKeySQPFXKMIQAPTOR-UHFFFAOYSA-N
XLogP5.20
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724776
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724701
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771
N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 29222530
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333274
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724754
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724703
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333307
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17158638) is N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cl.Clc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is SQPFXKMIQAPTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS.ClH/c24-21-15-19(11-12-22(21)30-17-18-7-3-1-4-8-18)16-25-13-14-31-23-26-27-28-29(23)20-9-5-2-6-10-20;/h1-12,15,25H,13-14,16-17H2;1H.
What are the key properties of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 488.44 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17158638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).