N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine

C21H21NO2S — CID 141097044

IUPACN,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine
SMILESCN(C)CCCOc1ccc2c(c1)-c1sccc1-c1ccccc1O2
InChIInChI=1S/C21H21NO2S/c1-22(2)11-5-12-23-15-8-9-20-18(14-15)21-17(10-13-25-21)16-6-3-4-7-19(16)24-20/h3-4,6-10,13-14H,5,11-12H2,1-2H3
InChIKeyMBOAFFZWXUSNRN-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.52
Rot. Bonds5

About N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine

N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine (PubChem CID 141097044) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine
PubChem CID141097044
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC NameN,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine
SMILESCN(C)CCCOc1ccc2c(c1)-c1sccc1-c1ccccc1O2
InChIInChI=1S/C21H21NO2S/c1-22(2)11-5-12-23-15-8-9-20-18(14-15)21-17(10-13-25-21)16-6-3-4-7-19(16)24-20/h3-4,6-10,13-14H,5,11-12H2,1-2H3
InChIKeyMBOAFFZWXUSNRN-UHFFFAOYSA-N
XLogP5.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[17-[3-(dimethylamino)propoxy]-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl] ethyl carbonate
CID 68893215
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
N,N-dimethyl-4-naphthalen-2-yloxybutan-1-amine
CID 59083731
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-(3-phenylphenoxy)propan-1-amine
CID 21281267
3-[7-[3-(dimethylamino)propoxy]dibenzothiophen-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 67164998
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one
CID 1201730
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
10-[4-[[4-[10-(dimethylamino)decoxy]phenyl]diazenyl]phenoxy]-N,N-dimethyldecan-1-amine
CID 101082704
N,N-dimethyl-3-(2-phenylphenoxy)propan-1-amine
CID 2184471
2-(2,5-dibutoxyphenyl)thiophene
CID 3633099

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine (CID 141097044) is N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine is CN(C)CCCOc1ccc2c(c1)-c1sccc1-c1ccccc1O2.
What is the InChIKey of N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine?
The InChIKey is MBOAFFZWXUSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-22(2)11-5-12-23-15-8-9-20-18(14-15)21-17(10-13-25-21)16-6-3-4-7-19(16)24-20/h3-4,6-10,13-14H,5,11-12H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine?
N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine has a molecular weight of 351.47 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-17-yloxy)propan-1-amine is sourced from PubChem (CID 141097044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).