7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine

C27H30N2OS — CID 23033803

IUPAC7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCOc1ccc2c(c1)CC(NCCCN1c3ccccc3Sc3ccccc31)CC2
InChIInChI=1S/C27H30N2OS/c1-2-30-23-15-13-20-12-14-22(18-21(20)19-23)28-16-7-17-29-24-8-3-5-10-26(24)31-27-11-6-4-9-25(27)29/h3-6,8-11,13,15,19,22,28H,2,7,12,14,16-18H2,1H3
InChIKeyRWGFLSIOSHIHHO-UHFFFAOYSA-N
MW430.62 g/mol
LogP6.23
Rot. Bonds7

About 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine

7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 23033803) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID23033803
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC Name7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCOc1ccc2c(c1)CC(NCCCN1c3ccccc3Sc3ccccc31)CC2
InChIInChI=1S/C27H30N2OS/c1-2-30-23-15-13-20-12-14-22(18-21(20)19-23)28-16-7-17-29-24-8-3-5-10-26(24)31-27-11-6-4-9-25(27)29/h3-6,8-11,13,15,19,22,28H,2,7,12,14,16-18H2,1H3
InChIKeyRWGFLSIOSHIHHO-UHFFFAOYSA-N
XLogP6.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 23033803) is 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine is CCOc1ccc2c(c1)CC(NCCCN1c3ccccc3Sc3ccccc31)CC2.
What is the InChIKey of 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is RWGFLSIOSHIHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS/c1-2-30-23-15-13-20-12-14-22(18-21(20)19-23)28-16-7-17-29-24-8-3-5-10-26(24)31-27-11-6-4-9-25(27)29/h3-6,8-11,13,15,19,22,28H,2,7,12,14,16-18H2,1H3.
What are the key properties of 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 430.62 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N-(3-phenothiazin-10-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 23033803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).