N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide

C23H26N4O5 — CID 20893761

IUPACN-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
SMILESCCC(C(=O)NCCc1ccc(OC)cc1OC)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C23H26N4O5/c1-5-17(22(28)24-10-8-15-6-7-16(30-3)12-20(15)31-4)27-23(29)19-13-21-18(9-11-32-21)26(19)14(2)25-27/h6-7,9,11-13,17H,5,8,10H2,1-4H3,(H,24,28)
InChIKeyIQTVPVHBUXKLTI-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.88
Rot. Bonds8

About N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide

N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide (PubChem CID 20893761) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
PubChem CID20893761
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
SMILESCCC(C(=O)NCCc1ccc(OC)cc1OC)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C23H26N4O5/c1-5-17(22(28)24-10-8-15-6-7-16(30-3)12-20(15)31-4)27-23(29)19-13-21-18(9-11-32-21)26(19)14(2)25-27/h6-7,9,11-13,17H,5,8,10H2,1-4H3,(H,24,28)
InChIKeyIQTVPVHBUXKLTI-UHFFFAOYSA-N
XLogP2.88
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 95806883
(2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
CID 93052452
N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893793
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 110408765
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075100
3-[2-(2,4-dimethoxyphenyl)ethyl]-1,1-diethylurea
CID 110601497
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 20924646
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110408905
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 94687467
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 46271402
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168006
tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110607072

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide (CID 20893761) is N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide.
What is the SMILES notation for N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide is CCC(C(=O)NCCc1ccc(OC)cc1OC)n1nc(C)n2c(cc3occc32)c1=O.
What is the InChIKey of N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The InChIKey is IQTVPVHBUXKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-5-17(22(28)24-10-8-15-6-7-16(30-3)12-20(15)31-4)27-23(29)19-13-21-18(9-11-32-21)26(19)14(2)25-27/h6-7,9,11-13,17H,5,8,10H2,1-4H3,(H,24,28).
What are the key properties of N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide has a molecular weight of 438.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide is sourced from PubChem (CID 20893761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).