2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine

C22H28ClN3O3 — CID 76957596

IUPAC2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine
SMILESCC(=O)NCC(=O)O.CN(C)CC[C@@H]1c2ccc(Cl)cc2CCc2cccnc21
InChIInChI=1S/C18H21ClN2.C4H7NO3/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17;1-3(6)5-2-4(7)8/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3;2H2,1H3,(H,5,6)(H,7,8)/t17-;/m1./s1
InChIKeyOSAUSAZZRQEEES-UNTBIKODSA-N
MW417.94 g/mol
LogP3.12
Rot. Bonds5

About 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine

2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine (PubChem CID 76957596) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine
PubChem CID76957596
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine
SMILESCC(=O)NCC(=O)O.CN(C)CC[C@@H]1c2ccc(Cl)cc2CCc2cccnc21
InChIInChI=1S/C18H21ClN2.C4H7NO3/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17;1-3(6)5-2-4(7)8/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3;2H2,1H3,(H,5,6)(H,7,8)/t17-;/m1./s1
InChIKeyOSAUSAZZRQEEES-UNTBIKODSA-N
XLogP3.12
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine 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

Loratadine
CID 3957
Sch 37370
CID 60680
Sch 40338
CID 9950564
Closiramine Aceturate
CID 167455
2-[[(2R)-1-[(2S)-2-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(1-oxidopyridin-1-ium-2-yl)-1-oxobutan-2-yl]amino]acetic acid
CID 44426250
[3-(4-chlorophenyl)-3-(2-pyridyl)propyl]dimethylamine, (2Z)but-2-enedioic acid
CID 5284366
(E)-but-2-enedioic acid;13-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155555597
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 14554123
Desloratadine Impurity 51
CID 14554127
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one
CID 14554129
1-[4-(8-Chloro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]ethanone
CID 44343921
1-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]ethanone
CID 44343924

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine (CID 76957596) is 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine is CC(=O)NCC(=O)O.CN(C)CC[C@@H]1c2ccc(Cl)cc2CCc2cccnc21.
What is the InChIKey of 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine?
The InChIKey is OSAUSAZZRQEEES-UNTBIKODSA-N. The full InChI is InChI=1S/C18H21ClN2.C4H7NO3/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17;1-3(6)5-2-4(7)8/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3;2H2,1H3,(H,5,6)(H,7,8)/t17-;/m1./s1.
What are the key properties of 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine?
2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine has a molecular weight of 417.94 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;2-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 76957596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).