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

C20H27Cl2N3O2 — CID 69229835

IUPAC4-amino-5-chloro-N-[(2S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
SMILESCC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCC2CCC1N2C.Cl
InChIInChI=1S/C20H26ClN3O2.ClH/c1-4-5-12(2)26-19-11-16(22)15(21)10-14(19)20(25)23-17-8-6-13-7-9-18(17)24(13)3;/h10-13,17-18H,6-9,22H2,1-3H3,(H,23,25);1H/t12-,13?,17-,18?;/m0./s1
InChIKeyYGUDRHMPCMVVGA-MQVWVGKDSA-N
MW412.36 g/mol
LogP3.49
Rot. Bonds4

About 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

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 (PubChem CID 69229835) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(2S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
PubChem CID69229835
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name4-amino-5-chloro-N-[(2S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
SMILESCC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCC2CCC1N2C.Cl
InChIInChI=1S/C20H26ClN3O2.ClH/c1-4-5-12(2)26-19-11-16(22)15(21)10-14(19)20(25)23-17-8-6-13-7-9-18(17)24(13)3;/h10-13,17-18H,6-9,22H2,1-3H3,(H,23,25);1H/t12-,13?,17-,18?;/m0./s1
InChIKeyYGUDRHMPCMVVGA-MQVWVGKDSA-N
XLogP3.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.49
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-[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232820
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-[(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-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232530
4-amino-5-chloro-N-[(6S)-4-oxa-1-azabicyclo[3.3.1]nonan-6-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69231885
4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide
CID 19694210
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141
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-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-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCC2CCC1N2C.Cl.
What is the InChIKey of 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?
The InChIKey is YGUDRHMPCMVVGA-MQVWVGKDSA-N. The full InChI is InChI=1S/C20H26ClN3O2.ClH/c1-4-5-12(2)26-19-11-16(22)15(21)10-14(19)20(25)23-17-8-6-13-7-9-18(17)24(13)3;/h10-13,17-18H,6-9,22H2,1-3H3,(H,23,25);1H/t12-,13?,17-,18?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 412.36 g/mol, XLogP of 3.49, 4 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-[(2S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride is sourced from PubChem (CID 69229835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).