N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine

C19H19N3OS — CID 44591976

IUPACN-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine
SMILESCN(CCOc1nc2ccsc2n2cccc12)Cc1ccccc1
InChIInChI=1S/C19H19N3OS/c1-21(14-15-6-3-2-4-7-15)11-12-23-18-17-8-5-10-22(17)19-16(20-18)9-13-24-19/h2-10,13H,11-12,14H2,1H3
InChIKeyIGEOMMVPTANLGW-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.06
Rot. Bonds6

About N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine

N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine (PubChem CID 44591976) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine
PubChem CID44591976
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine
SMILESCN(CCOc1nc2ccsc2n2cccc12)Cc1ccccc1
InChIInChI=1S/C19H19N3OS/c1-21(14-15-6-3-2-4-7-15)11-12-23-18-17-8-5-10-22(17)19-16(20-18)9-13-24-19/h2-10,13H,11-12,14H2,1H3
InChIKeyIGEOMMVPTANLGW-UHFFFAOYSA-N
XLogP4.06
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine?
The IUPAC name of N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine (CID 44591976) is N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine.
What is the SMILES notation for N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine?
The canonical SMILES for N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine is CN(CCOc1nc2ccsc2n2cccc12)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine?
The InChIKey is IGEOMMVPTANLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-21(14-15-6-3-2-4-7-15)11-12-23-18-17-8-5-10-22(17)19-16(20-18)9-13-24-19/h2-10,13H,11-12,14H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine?
N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine has a molecular weight of 337.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yloxy)ethanamine is sourced from PubChem (CID 44591976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).