N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine

C21H21NO2S — CID 22478333

IUPACN-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine
SMILESCNCCCOCc1cc2c(s1)-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C21H21NO2S/c1-22-11-6-12-23-14-15-13-18-16-7-2-4-9-19(16)24-20-10-5-3-8-17(20)21(18)25-15/h2-5,7-10,13,22H,6,11-12,14H2,1H3
InChIKeyGSMXCQBBPAMMCL-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.31
Rot. Bonds6

About N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine

N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine (PubChem CID 22478333) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine
PubChem CID22478333
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC NameN-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine
SMILESCNCCCOCc1cc2c(s1)-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C21H21NO2S/c1-22-11-6-12-23-14-15-13-18-16-7-2-4-9-19(16)24-20-10-5-3-8-17(20)21(18)25-15/h2-5,7-10,13,22H,6,11-12,14H2,1H3
InChIKeyGSMXCQBBPAMMCL-UHFFFAOYSA-N
XLogP5.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine with MolForge

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Related Compounds

N,N-dimethyl-2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethanamine
CID 10287610
N,N-dimethyl-3-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine
CID 22478326
1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine
CID 10173471
N,N-dimethyl-2-(3-thia-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethanamine
CID 22478343
N,N-dimethyl-2-[(17-methyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethanamine
CID 22478336
2-[(17-bromo-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]-N,N-dimethylethanamine;hydrochloride
CID 10299617
3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine
CID 10125881
N,N-dimethyl-2-[[16-(trifluoromethyl)-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl]methoxy]ethanamine;hydrochloride
CID 10298994
3-[(17-chloro-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine
CID 11740702
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
4-[(2-bromophenyl)methoxy]-N-methylbutan-1-amine
CID 82825483
3-[(4-bromophenyl)methoxy]-N-methylpropan-1-amine
CID 82831550

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine?
The IUPAC name of N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine (CID 22478333) is N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine?
The canonical SMILES for N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine is CNCCCOCc1cc2c(s1)-c1ccccc1Oc1ccccc1-2.
What is the InChIKey of N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine?
The InChIKey is GSMXCQBBPAMMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-22-11-6-12-23-14-15-13-18-16-7-2-4-9-19(16)24-20-10-5-3-8-17(20)21(18)25-15/h2-5,7-10,13,22H,6,11-12,14H2,1H3.
What are the key properties of N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine?
N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine has a molecular weight of 351.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine is sourced from PubChem (CID 22478333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).