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

C22H24N2OS — CID 22478326

IUPACN,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
SMILESCN(C)CCCOCc1cc2c(s1)-c1ccccc1Nc1ccccc1-2
InChIInChI=1S/C22H24N2OS/c1-24(2)12-7-13-25-15-16-14-19-17-8-3-5-10-20(17)23-21-11-6-4-9-18(21)22(19)26-16/h3-6,8-11,14,23H,7,12-13,15H2,1-2H3
InChIKeyZQPJEIHLDPQWMC-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.61
Rot. Bonds6

About 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

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 (PubChem CID 22478326) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID22478326
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC NameN,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
SMILESCN(C)CCCOCc1cc2c(s1)-c1ccccc1Nc1ccccc1-2
InChIInChI=1S/C22H24N2OS/c1-24(2)12-7-13-25-15-16-14-19-17-8-3-5-10-20(17)23-21-11-6-4-9-18(21)22(19)26-16/h3-6,8-11,14,23H,7,12-13,15H2,1-2H3
InChIKeyZQPJEIHLDPQWMC-UHFFFAOYSA-N
XLogP5.61
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride
CID 10277892
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
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-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
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-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine
CID 80728700
3-[[2-[2-(ethylamino)ethyl]phenyl]methoxy]-N,N-dimethylpropan-1-amine
CID 115464856
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
N,N-dimethyl-3-(2-phenylphenoxy)propan-1-amine
CID 2184471
3-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine
CID 80729188

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCCOCc1cc2c(s1)-c1ccccc1Nc1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is ZQPJEIHLDPQWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-24(2)12-7-13-25-15-16-14-19-17-8-3-5-10-20(17)23-21-11-6-4-9-18(21)22(19)26-16/h3-6,8-11,14,23H,7,12-13,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 364.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22478326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).