2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide

C20H30N4O2 — CID 7390265

IUPAC2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCC(=O)NC1C[C@H]2CCC[C@@H](C1)N2CC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H30N4O2/c1-14(25)21-16-11-18-5-4-6-19(12-16)24(18)13-20(26)22-15-7-9-17(10-8-15)23(2)3/h7-10,16,18-19H,4-6,11-13H2,1-3H3,(H,21,25)(H,22,26)/t16?,18-,19+
InChIKeyNNQGVLAFGABBSC-JLYLLQBASA-N
MW358.49 g/mol
LogP2.21
Rot. Bonds5

About 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide

2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 7390265) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID7390265
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCC(=O)NC1C[C@H]2CCC[C@@H](C1)N2CC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H30N4O2/c1-14(25)21-16-11-18-5-4-6-19(12-16)24(18)13-20(26)22-15-7-9-17(10-8-15)23(2)3/h7-10,16,18-19H,4-6,11-13H2,1-3H3,(H,21,25)(H,22,26)/t16?,18-,19+
InChIKeyNNQGVLAFGABBSC-JLYLLQBASA-N
XLogP2.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[2-(2,3-dichloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-(dimethylamino)benzamide
CID 155574319
2-[(1S,5S)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-(2,3-dichlorophenyl)acetamide
CID 98111247
2-[acetyl(cyclopentyl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113159358
N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
CID 3220652
3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 71768225
2-cyclopentyl-N-[4-(dimethylamino)phenyl]acetamide
CID 47097970
3-acetamido-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218280
3-(cyclopentylamino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109013731
N-[4-(dimethylamino)phenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]acetamide
CID 2095190
2-[4-(aminomethyl)piperidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 68550086
2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
2-(8-azabicyclo[3.2.1]octan-8-yl)-N-[4-(azepan-1-yl)phenyl]acetamide
CID 166024724

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide (CID 7390265) is 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide is CC(=O)NC1C[C@H]2CCC[C@@H](C1)N2CC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is NNQGVLAFGABBSC-JLYLLQBASA-N. The full InChI is InChI=1S/C20H30N4O2/c1-14(25)21-16-11-18-5-4-6-19(12-16)24(18)13-20(26)22-15-7-9-17(10-8-15)23(2)3/h7-10,16,18-19H,4-6,11-13H2,1-3H3,(H,21,25)(H,22,26)/t16?,18-,19+.
What are the key properties of 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 358.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 7390265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).