(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide

C20H28N2O — CID 7403091

IUPAC(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide
SMILESCCCN1[C@H]2CCC[C@H]1CC(NC(=O)/C=C/c1ccccc1)C2
InChIInChI=1S/C20H28N2O/c1-2-13-22-18-9-6-10-19(22)15-17(14-18)21-20(23)12-11-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-19H,2,6,9-10,13-15H2,1H3,(H,21,23)/b12-11+/t18-,19-/m0/s1
InChIKeyFSKCEIFLUVCKHY-JUFISIKESA-N
MW312.46 g/mol
LogP3.61
Rot. Bonds5

About (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide

(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide (PubChem CID 7403091) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide
PubChem CID7403091
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide
SMILESCCCN1[C@H]2CCC[C@H]1CC(NC(=O)/C=C/c1ccccc1)C2
InChIInChI=1S/C20H28N2O/c1-2-13-22-18-9-6-10-19(22)15-17(14-18)21-20(23)12-11-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-19H,2,6,9-10,13-15H2,1H3,(H,21,23)/b12-11+/t18-,19-/m0/s1
InChIKeyFSKCEIFLUVCKHY-JUFISIKESA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
3-methyl-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461469
4-bromo-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461488
4-tert-butyl-N-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 3217980
3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 77110063
4-methoxy-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461459
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
4-ethoxy-N-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461516
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-phenylprop-2-enamide
CID 103751614
(E)-N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 95985178
(E)-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3-naphthalen-1-ylprop-2-enamide
CID 98470580

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide (CID 7403091) is (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide is CCCN1[C@H]2CCC[C@H]1CC(NC(=O)/C=C/c1ccccc1)C2.
What is the InChIKey of (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide?
The InChIKey is FSKCEIFLUVCKHY-JUFISIKESA-N. The full InChI is InChI=1S/C20H28N2O/c1-2-13-22-18-9-6-10-19(22)15-17(14-18)21-20(23)12-11-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-19H,2,6,9-10,13-15H2,1H3,(H,21,23)/b12-11+/t18-,19-/m0/s1.
What are the key properties of (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide?
(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide has a molecular weight of 312.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide is sourced from PubChem (CID 7403091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).