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

C22H22ClNO3 — CID 11740702

IUPAC3-[(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
SMILESCN(C)CCCOCc1cc2c(o1)-c1cc(Cl)ccc1Oc1ccccc1-2
InChIInChI=1S/C22H22ClNO3/c1-24(2)10-5-11-25-14-16-13-18-17-6-3-4-7-20(17)27-21-9-8-15(23)12-19(21)22(18)26-16/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyHFCYFKOJNVVKJN-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.84
Rot. Bonds6

About 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

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 (PubChem CID 11740702) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID11740702
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name3-[(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
SMILESCN(C)CCCOCc1cc2c(o1)-c1cc(Cl)ccc1Oc1ccccc1-2
InChIInChI=1S/C22H22ClNO3/c1-24(2)10-5-11-25-14-16-13-18-17-6-3-4-7-20(17)27-21-9-8-15(23)12-19(21)22(18)26-16/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyHFCYFKOJNVVKJN-UHFFFAOYSA-N
XLogP5.84
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethanol
CID 10015652
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
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
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 14476080
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-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
2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 86006715
1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
CID 10016815
3-[[2-[2-(ethylamino)ethyl]phenyl]methoxy]-N,N-dimethylpropan-1-amine
CID 115464856
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
5-chloro-N-[3-(dimethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine
CID 57197920
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCCOCc1cc2c(o1)-c1cc(Cl)ccc1Oc1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is HFCYFKOJNVVKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-24(2)10-5-11-25-14-16-13-18-17-6-3-4-7-20(17)27-21-9-8-15(23)12-19(21)22(18)26-16/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 383.88 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11740702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).