2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride

C27H32ClN5O4 — CID 17333348

About 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride

2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride (PubChem CID 17333348) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride
• PubChem CID: 17333348
• Molecular Formula: C27H32ClN5O4
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride
• SMILES: COc1ccc(CCNCc2ccc(OCc3nnnn3-c3ccc(C)cc3)c(OC)c2)cc1OC.Cl
• InChI: InChI=1S/C27H31N5O4.ClH/c1-19-5-9-22(10-6-19)32-27(29-30-31-32)18-36-24-12-8-21(16-26(24)35-4)17-28-14-13-20-7-11-23(33-2)25(15-20)34-3;/h5-12,15-16,28H,13-14,17-18H2,1-4H3;1H
• InChIKey: YVFPBQRSBHXNPL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride (CID 17333348) is 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride is COc1ccc(CCNCc2ccc(OCc3nnnn3-c3ccc(C)cc3)c(OC)c2)cc1OC.Cl.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride?

The InChIKey is YVFPBQRSBHXNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4.ClH/c1-19-5-9-22(10-6-19)32-27(29-30-31-32)18-36-24-12-8-21(16-26(24)35-4)17-28-14-13-20-7-11-23(33-2)25(15-20)34-3;/h5-12,15-16,28H,13-14,17-18H2,1-4H3;1H.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride?

2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 526.04 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17333348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).