N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

C26H29Cl2N5O2S — CID 17212523

About N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17212523) has the molecular formula C26H29Cl2N5O2S and a molecular weight of 546.52 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
• PubChem CID: 17212523
• Molecular Formula: C26H29Cl2N5O2S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 545.14
• IUPAC Name: N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
• SMILES: CCOc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl.Cl
• InChI: InChI=1S/C26H28ClN5O2S.ClH/c1-2-33-24-15-8-11-20(25(24)34-19-21-10-6-7-14-23(21)27)18-28-16-9-17-35-26-29-30-31-32(26)22-12-4-3-5-13-22;/h3-8,10-15,28H,2,9,16-19H2,1H3;1H
• InChIKey: LFEZDXJUKKXWKG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?

The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17212523) is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?

The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is CCOc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl.Cl.

What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?

The InChIKey is LFEZDXJUKKXWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2S.ClH/c1-2-33-24-15-8-11-20(25(24)34-19-21-10-6-7-14-23(21)27)18-28-16-9-17-35-26-29-30-31-32(26)22-12-4-3-5-13-22;/h3-8,10-15,28H,2,9,16-19H2,1H3;1H.

What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?

N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 546.52 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17212523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).