N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C23H31N3O3 — CID 155995066

IUPACN-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2
InChIInChI=1S/C23H31N3O3/c1-26(2)10-8-25-23(27)20-6-7-22-21(16-20)15-18-4-3-5-19(14-18)17-24-9-11-28-12-13-29-22/h3-7,14,16,24H,8-13,15,17H2,1-2H3,(H,25,27)
InChIKeyJGWQXLPFTLFVER-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.07
Rot. Bonds4

About N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 155995066) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
PubChem CID155995066
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2
InChIInChI=1S/C23H31N3O3/c1-26(2)10-8-25-23(27)20-6-7-22-21(16-20)15-18-4-3-5-19(14-18)17-24-9-11-28-12-13-29-22/h3-7,14,16,24H,8-13,15,17H2,1-2H3,(H,25,27)
InChIKeyJGWQXLPFTLFVER-UHFFFAOYSA-N
XLogP2.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067651
N-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155995073
N-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155995085
N-(2-hydroxyethyl)-N-methyl-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110070687
16-oxo-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067612
N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072400
N-[[2-(methoxymethyl)phenyl]methyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067592
16-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067657
N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110068010
16-oxo-N-(pyridin-3-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067611
N-(2-methylpropyl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072593
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 155995066) is N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CN(C)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The InChIKey is JGWQXLPFTLFVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-26(2)10-8-25-23(27)20-6-7-22-21(16-20)15-18-4-3-5-19(14-18)17-24-9-11-28-12-13-29-22/h3-7,14,16,24H,8-13,15,17H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 155995066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).