N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

C22H27N3O3 — CID 98367238

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-4-24(5-2)16-8-9-17(13(3)10-16)23-18(26)12-25-21(27)19-14-6-7-15(11-14)20(19)22(25)28/h6-10,14-15,19-20H,4-5,11-12H2,1-3H3,(H,23,26)/t14-,15-,19-,20-/m0/s1
InChIKeyAHABIZVPPZZDTR-SLUIBLPYSA-N
MW381.48 g/mol
LogP2.59
Rot. Bonds6

About N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 98367238) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98367238
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)c1
InChIInChI=1S/C22H27N3O3/c1-4-24(5-2)16-8-9-17(13(3)10-16)23-18(26)12-25-21(27)19-14-6-7-15(11-14)20(19)22(25)28/h6-10,14-15,19-20H,4-5,11-12H2,1-3H3,(H,23,26)/t14-,15-,19-,20-/m0/s1
InChIKeyAHABIZVPPZZDTR-SLUIBLPYSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 4099042
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 18555234
N-(5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23306599
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 44753800
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 98407874
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 108992892
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)acetamide
CID 98139003
ethyl 2-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 125145140
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98404869
N-(2,5-dichlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98053253
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 98367238) is N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is CCN(CC)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is AHABIZVPPZZDTR-SLUIBLPYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-24(5-2)16-8-9-17(13(3)10-16)23-18(26)12-25-21(27)19-14-6-7-15(11-14)20(19)22(25)28/h6-10,14-15,19-20H,4-5,11-12H2,1-3H3,(H,23,26)/t14-,15-,19-,20-/m0/s1.
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 98367238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).