N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine

C22H26N2OS — CID 54120328

IUPACN-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine
SMILESCCN(CC)CC1Cn2c(C)c(Sc3ccccc3)c3cccc(c32)O1
InChIInChI=1S/C22H26N2OS/c1-4-23(5-2)14-17-15-24-16(3)22(26-18-10-7-6-8-11-18)19-12-9-13-20(25-17)21(19)24/h6-13,17H,4-5,14-15H2,1-3H3
InChIKeyNNFXVZQHZMDMHQ-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.20
Rot. Bonds6

About N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine

N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine (PubChem CID 54120328) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine
PubChem CID54120328
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC NameN-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine
SMILESCCN(CC)CC1Cn2c(C)c(Sc3ccccc3)c3cccc(c32)O1
InChIInChI=1S/C22H26N2OS/c1-4-23(5-2)14-17-15-24-16(3)22(26-18-10-7-6-8-11-18)19-12-9-13-20(25-17)21(19)24/h6-13,17H,4-5,14-15H2,1-3H3
InChIKeyNNFXVZQHZMDMHQ-UHFFFAOYSA-N
XLogP5.20
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine with MolForge

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Related Compounds

2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine
CID 54431175
[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
CID 54023319
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile
CID 66363771
2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 170443198
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-ethylbutan-1-amine
CID 43199652
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylsulfanylindole;hydrochloride
CID 18968740
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
CID 21148362
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55410002
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
N-ethyl-N-[[5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine
CID 69262092
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine?
The IUPAC name of N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine (CID 54120328) is N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine is CCN(CC)CC1Cn2c(C)c(Sc3ccccc3)c3cccc(c32)O1.
What is the InChIKey of N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine?
The InChIKey is NNFXVZQHZMDMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-4-23(5-2)14-17-15-24-16(3)22(26-18-10-7-6-8-11-18)19-12-9-13-20(25-17)21(19)24/h6-13,17H,4-5,14-15H2,1-3H3.
What are the key properties of N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine?
N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine has a molecular weight of 366.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine is sourced from PubChem (CID 54120328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).