N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide

C15H17N3O3 — CID 114512324

IUPACN-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide
SMILESNc1ccc(NC(=O)CN2C(=O)C3CCCC3C2=O)cc1
InChIInChI=1S/C15H17N3O3/c16-9-4-6-10(7-5-9)17-13(19)8-18-14(20)11-2-1-3-12(11)15(18)21/h4-7,11-12H,1-3,8,16H2,(H,17,19)
InChIKeyAWWJBKHLJHNSQS-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.99
Rot. Bonds3

About N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide

N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide (PubChem CID 114512324) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide
PubChem CID114512324
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide
SMILESNc1ccc(NC(=O)CN2C(=O)C3CCCC3C2=O)cc1
InChIInChI=1S/C15H17N3O3/c16-9-4-6-10(7-5-9)17-13(19)8-18-14(20)11-2-1-3-12(11)15(18)21/h4-7,11-12H,1-3,8,16H2,(H,17,19)
InChIKeyAWWJBKHLJHNSQS-UHFFFAOYSA-N
XLogP0.99
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 2708354
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2677187
N-(3-aminophenyl)-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetamide
CID 64836220
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304309
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513990

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide?
The IUPAC name of N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide (CID 114512324) is N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide?
The canonical SMILES for N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide is Nc1ccc(NC(=O)CN2C(=O)C3CCCC3C2=O)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide?
The InChIKey is AWWJBKHLJHNSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-9-4-6-10(7-5-9)17-13(19)8-18-14(20)11-2-1-3-12(11)15(18)21/h4-7,11-12H,1-3,8,16H2,(H,17,19).
What are the key properties of N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide?
N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide has a molecular weight of 287.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide is sourced from PubChem (CID 114512324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).