4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride

C22H31Cl2N3O2 — CID 19048273

IUPAC4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
SMILESCCC#CCC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C.Cl
InChIInChI=1S/C22H30ClN3O2.ClH/c1-4-5-6-7-14(2)28-21-13-20(24)19(23)12-18(21)22(27)25-15-10-16-8-9-17(11-15)26(16)3;/h12-17H,4,7-11,24H2,1-3H3,(H,25,27);1H
InChIKeyXTOGLLPUHDYJJH-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.27
Rot. Bonds5

About 4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride

4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride (PubChem CID 19048273) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
PubChem CID19048273
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC Name4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride
SMILESCCC#CCC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C.Cl
InChIInChI=1S/C22H30ClN3O2.ClH/c1-4-5-6-7-14(2)28-21-13-20(24)19(23)12-18(21)22(27)25-15-10-16-8-9-17(11-15)26(16)3;/h12-17H,4,7-11,24H2,1-3H3,(H,25,27);1H
InChIKeyXTOGLLPUHDYJJH-UHFFFAOYSA-N
XLogP4.27
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.27
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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Related Compounds

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-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-ynoxybenzamide
CID 19048279
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
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
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-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
4-amino-5-chloro-N-[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232820
4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
CID 67750450
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 19048306

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride?
The IUPAC name of 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) is 4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride is CCC#CCC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C.Cl.
What is the InChIKey of 4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride?
The InChIKey is XTOGLLPUHDYJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2.ClH/c1-4-5-6-7-14(2)28-21-13-20(24)19(23)12-18(21)22(27)25-15-10-16-8-9-17(11-15)26(16)3;/h12-17H,4,7-11,24H2,1-3H3,(H,25,27);1H.
What are the key properties of 4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride?
4-amino-5-chloro-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride has a molecular weight of 440.42 g/mol, XLogP of 4.27, 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-2-hept-4-yn-2-yloxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 19048273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).