4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide

C21H26ClN3O3 — CID 19048306

IUPAC4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
SMILESC#CCCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C21H26ClN3O3/c1-4-5-8-28-20-12-19(23-13(2)26)18(22)11-17(20)21(27)24-14-9-15-6-7-16(10-14)25(15)3/h1,11-12,14-16H,5-10H2,2-3H3,(H,23,26)(H,24,27)
InChIKeySJMBVALAYJGDFV-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.06
Rot. Bonds6

About 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide

4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide (PubChem CID 19048306) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide.

Molecular Properties

Compound Name4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
PubChem CID19048306
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
SMILESC#CCCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIInChI=1S/C21H26ClN3O3/c1-4-5-8-28-20-12-19(23-13(2)26)18(22)11-17(20)21(27)24-14-9-15-6-7-16(10-14)25(15)3/h1,11-12,14-16H,5-10H2,2-3H3,(H,23,26)(H,24,27)
InChIKeySJMBVALAYJGDFV-UHFFFAOYSA-N
XLogP3.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
CID 19048279
methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18981833
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(2R)-pent-3-yn-2-yl]oxybenzamide
CID 140516649
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide
CID 5242401
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
CID 139814241
4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide
CID 56986944
4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
CID 19048273
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate
CID 18981888
N-(2,4-dichloro-5-propoxyphenyl)acetamide
CID 165356736

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide?
The IUPAC name of 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide (CID 19048306) is 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide.
What is the SMILES notation for 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide?
The canonical SMILES for 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide is C#CCCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C.
What is the InChIKey of 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide?
The InChIKey is SJMBVALAYJGDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-5-8-28-20-12-19(23-13(2)26)18(22)11-17(20)21(27)24-14-9-15-6-7-16(10-14)25(15)3/h1,11-12,14-16H,5-10H2,2-3H3,(H,23,26)(H,24,27).
What are the key properties of 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide?
4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide has a molecular weight of 403.91 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide is sourced from PubChem (CID 19048306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).