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

C24H26N2OS — CID 1032803

IUPAC(11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
SMILESCN(C)CCOc1ccc(N[C@H]2c3ccccc3CSc3ccccc32)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/t24-/m0/s1
InChIKeyDUBXCYUMCWFEIA-DEOSSOPVSA-N
MW390.55 g/mol
LogP5.43
Rot. Bonds6

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

(11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine (PubChem CID 1032803) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine.

Molecular Properties

Compound Name(11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
PubChem CID1032803
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name(11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
SMILESCN(C)CCOc1ccc(N[C@H]2c3ccccc3CSc3ccccc32)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/t24-/m0/s1
InChIKeyDUBXCYUMCWFEIA-DEOSSOPVSA-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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Related Compounds

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 3088239
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
4-[2-(dimethylamino)ethoxy]-N-(3-methylcyclobutyl)aniline
CID 104860156
N-[4-[2-(dimethylamino)ethoxy]phenyl]thian-4-amine
CID 54863930
4-[2-(dimethylamino)ethoxy]-N-(2-methylcyclopentyl)aniline
CID 65046094
4-[2-(dimethylamino)ethoxy]-N-(2-methylcyclohexyl)aniline
CID 60943035
2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one
CID 1201730
4-N-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexane-1,4-diamine
CID 79731299
4-[4-[2-(dimethylamino)ethoxy]anilino]cyclohexan-1-ol
CID 82539341
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
4-[2-(dimethylamino)ethoxy]-N-(3-ethylcyclopentyl)aniline
CID 64502151
2-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
CID 89005886

Frequently Asked Questions

What is the IUPAC name of (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The IUPAC name of (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine (CID 1032803) is (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine.
What is the SMILES notation for (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The canonical SMILES for (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine is CN(C)CCOc1ccc(N[C@H]2c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The InChIKey is DUBXCYUMCWFEIA-DEOSSOPVSA-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/t24-/m0/s1.
What are the key properties of (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
(11S)-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 (11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine is sourced from PubChem (CID 1032803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).