4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide

C18H24N2O2 — CID 53237196

IUPAC4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(OCCCN2CC[C@@H]3CC=C[C@H]32)cc1
InChIInChI=1S/C18H24N2O2/c1-19-18(21)15-6-8-16(9-7-15)22-13-3-11-20-12-10-14-4-2-5-17(14)20/h2,5-9,14,17H,3-4,10-13H2,1H3,(H,19,21)/t14-,17+/m0/s1
InChIKeyMHNLKERHQIPKQV-WMLDXEAASA-N
MW300.40 g/mol
LogP2.47
Rot. Bonds6

About 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide

4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide (PubChem CID 53237196) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide
PubChem CID53237196
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(OCCCN2CC[C@@H]3CC=C[C@H]32)cc1
InChIInChI=1S/C18H24N2O2/c1-19-18(21)15-6-8-16(9-7-15)22-13-3-11-20-12-10-14-4-2-5-17(14)20/h2,5-9,14,17H,3-4,10-13H2,1H3,(H,19,21)/t14-,17+/m0/s1
InChIKeyMHNLKERHQIPKQV-WMLDXEAASA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid
CID 67234518
4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride
CID 89123797
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzamide
CID 67234428
4-(3-bromopropoxy)-N-methylbenzamide
CID 82110408
N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
4-heptoxy-N-methylbenzamide
CID 3291691
4-[(4-butoxybenzoyl)amino]-N-methylbenzamide
CID 9164625
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
CID 67236243
N-(2-hydroxy-2-phenylethyl)-4-[3-(2-methylpyrrolidin-1-yl)propoxy]benzamide
CID 91007127
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]-N-phenylbenzamide
CID 69063215
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-propoxybenzamide
CID 5136899

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide?
The IUPAC name of 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide (CID 53237196) is 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide?
The canonical SMILES for 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide is CNC(=O)c1ccc(OCCCN2CC[C@@H]3CC=C[C@H]32)cc1.
What is the InChIKey of 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide?
The InChIKey is MHNLKERHQIPKQV-WMLDXEAASA-N. The full InChI is InChI=1S/C18H24N2O2/c1-19-18(21)15-6-8-16(9-7-15)22-13-3-11-20-12-10-14-4-2-5-17(14)20/h2,5-9,14,17H,3-4,10-13H2,1H3,(H,19,21)/t14-,17+/m0/s1.
What are the key properties of 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide?
4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide has a molecular weight of 300.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aS,6aS)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-1-yl]propoxy]-N-methylbenzamide is sourced from PubChem (CID 53237196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).