N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine

C24H26N2OS — CID 4108352

IUPACN-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
SMILESCN(C)CCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C24H26N2OS/c1-26(2)15-16-27-20-13-11-19(12-14-20)25-24-21-8-4-3-7-18(21)17-28-23-10-6-5-9-22(23)24/h3-14,24-25H,15-17H2,1-2H3
InChIKeyDUBXCYUMCWFEIA-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.43
Rot. Bonds6

About N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine

N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine (PubChem CID 4108352) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
PubChem CID4108352
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC NameN-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
SMILESCN(C)CCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C24H26N2OS/c1-26(2)15-16-27-20-13-11-19(12-14-20)25-24-21-8-4-3-7-18(21)17-28-23-10-6-5-9-22(23)24/h3-14,24-25H,15-17H2,1-2H3
InChIKeyDUBXCYUMCWFEIA-UHFFFAOYSA-N
XLogP5.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine (CID 4108352) is N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine is CN(C)CCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The InChIKey is DUBXCYUMCWFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-26(2)15-16-27-20-13-11-19(12-14-20)25-24-21-8-4-3-7-18(21)17-28-23-10-6-5-9-22(23)24/h3-14,24-25H,15-17H2,1-2H3.
What are the key properties of N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine has a molecular weight of 390.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine is sourced from PubChem (CID 4108352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).