6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine

C19H24N2OS — CID 144921713

IUPAC6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCCN1Sc2ccccc2C(NCCCOC)c2ccccc21
InChIInChI=1S/C19H24N2OS/c1-3-21-17-11-6-4-9-15(17)19(20-13-8-14-22-2)16-10-5-7-12-18(16)23-21/h4-7,9-12,19-20H,3,8,13-14H2,1-2H3
InChIKeyRFNQQJMTRGIKFW-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.25
Rot. Bonds6

About 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine

6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine (PubChem CID 144921713) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine.

Molecular Properties

Compound Name6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine
PubChem CID144921713
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCCN1Sc2ccccc2C(NCCCOC)c2ccccc21
InChIInChI=1S/C19H24N2OS/c1-3-21-17-11-6-4-9-15(17)19(20-13-8-14-22-2)16-10-5-7-12-18(16)23-21/h4-7,9-12,19-20H,3,8,13-14H2,1-2H3
InChIKeyRFNQQJMTRGIKFW-UHFFFAOYSA-N
XLogP4.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 144921809
ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 145278037
N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
CID 144921816
3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 163239793
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075
N-[3-(2-methoxyethoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81300282
N-(4-methoxybutyl)-9,10-dihydroanthracen-9-amine
CID 62921270
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
3-(3-methoxypropylamino)-1,3-dihydroindol-2-one
CID 43205039
N-(3-methoxypropyl)-6,8-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 167113496
3-(ethylamino)-1-(3-methoxypropyl)-3H-indol-2-one
CID 114990059
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine?
The IUPAC name of 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine (CID 144921713) is 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine.
What is the SMILES notation for 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine?
The canonical SMILES for 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine is CCN1Sc2ccccc2C(NCCCOC)c2ccccc21.
What is the InChIKey of 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine?
The InChIKey is RFNQQJMTRGIKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-3-21-17-11-6-4-9-15(17)19(20-13-8-14-22-2)16-10-5-7-12-18(16)23-21/h4-7,9-12,19-20H,3,8,13-14H2,1-2H3.
What are the key properties of 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine?
6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine has a molecular weight of 328.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine is sourced from PubChem (CID 144921713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).