4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide

C21H26ClN3O2 — CID 163773200

IUPAC4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide
SMILESC#CCC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2N(C)C3CCC32C1
InChIInChI=1S/C21H26ClN3O2/c1-4-5-12(2)27-17-10-16(23)15(22)9-14(17)20(26)24-13-8-19-21(11-13)7-6-18(21)25(19)3/h1,9-10,12-13,18-19H,5-8,11,23H2,2-3H3,(H,24,26)
InChIKeyMIEIABFUJGTQBL-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.07
Rot. Bonds5

About 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide

4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide (PubChem CID 163773200) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide
PubChem CID163773200
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide
SMILESC#CCC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2N(C)C3CCC32C1
InChIInChI=1S/C21H26ClN3O2/c1-4-5-12(2)27-17-10-16(23)15(22)9-14(17)20(26)24-13-8-19-21(11-13)7-6-18(21)25(19)3/h1,9-10,12-13,18-19H,5-8,11,23H2,2-3H3,(H,24,26)
InChIKeyMIEIABFUJGTQBL-UHFFFAOYSA-N
XLogP3.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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-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
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
CID 19048279
5-chloro-2-hydroxy-N-[(8S)-5-methyl-5-azatricyclo[4.4.0.01,4]decan-8-yl]benzamide
CID 5276301
4-amino-5-chloro-N-(1,4-dimethyl-1,4-diazepan-6-yl)-2-propoxybenzamide
CID 10405900
4-amino-5-chloro-N-[(6R)-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69230758
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-5-chloro-N-[(2S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69229835

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide (CID 163773200) is 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide is C#CCC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2N(C)C3CCC32C1.
What is the InChIKey of 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide?
The InChIKey is MIEIABFUJGTQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-4-5-12(2)27-17-10-16(23)15(22)9-14(17)20(26)24-13-8-19-21(11-13)7-6-18(21)25(19)3/h1,9-10,12-13,18-19H,5-8,11,23H2,2-3H3,(H,24,26).
What are the key properties of 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide?
4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide has a molecular weight of 387.91 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)-2-pent-4-yn-2-yloxybenzamide is sourced from PubChem (CID 163773200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).