N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine

C25H28N2OS — CID 3470629

IUPACN-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
SMILESCN(C)CCCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C25H28N2OS/c1-27(2)16-7-17-28-21-14-12-20(13-15-21)26-25-22-9-4-3-8-19(22)18-29-24-11-6-5-10-23(24)25/h3-6,8-15,25-26H,7,16-18H2,1-2H3
InChIKeyLWAPUWSQIHHHOT-UHFFFAOYSA-N
MW404.58 g/mol
LogP5.82
Rot. Bonds7

About N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine

N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine (PubChem CID 3470629) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
PubChem CID3470629
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC NameN-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
SMILESCN(C)CCCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C25H28N2OS/c1-27(2)16-7-17-28-21-14-12-20(13-15-21)26-25-22-9-4-3-8-19(22)18-29-24-11-6-5-10-23(24)25/h3-6,8-15,25-26H,7,16-18H2,1-2H3
InChIKeyLWAPUWSQIHHHOT-UHFFFAOYSA-N
XLogP5.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine (CID 3470629) is N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine.
What is the SMILES notation for N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The canonical SMILES for N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine is CN(C)CCCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
The InChIKey is LWAPUWSQIHHHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-27(2)16-7-17-28-21-14-12-20(13-15-21)26-25-22-9-4-3-8-19(22)18-29-24-11-6-5-10-23(24)25/h3-6,8-15,25-26H,7,16-18H2,1-2H3.
What are the key properties of N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine?
N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine has a molecular weight of 404.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)propoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine is sourced from PubChem (CID 3470629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).