4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride

C18H25Cl2N3O3 — CID 69232530

IUPAC4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
SMILESCC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCNC[C@H]1OC.Cl
InChIInChI=1S/C18H24ClN3O3.ClH/c1-4-5-11(2)25-16-9-14(20)13(19)8-12(16)18(23)22-15-6-7-21-10-17(15)24-3;/h8-9,11,15,17,21H,6-7,10,20H2,1-3H3,(H,22,23);1H/t11-,15-,17+;/m0./s1
InChIKeySSYJYMYBETVLEJ-CBRGVBIUSA-N
MW402.32 g/mol
LogP2.24
Rot. Bonds5

About 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride

4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride (PubChem CID 69232530) has the molecular formula C18H25Cl2N3O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
PubChem CID69232530
Molecular FormulaC18H25Cl2N3O3
Molecular Weight402.32 g/mol
Exact Mass401.13
IUPAC Name4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
SMILESCC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCNC[C@H]1OC.Cl
InChIInChI=1S/C18H24ClN3O3.ClH/c1-4-5-11(2)25-16-9-14(20)13(19)8-12(16)18(23)22-15-6-7-21-10-17(15)24-3;/h8-9,11,15,17,21H,6-7,10,20H2,1-3H3,(H,22,23);1H/t11-,15-,17+;/m0./s1
InChIKeySSYJYMYBETVLEJ-CBRGVBIUSA-N
XLogP2.24
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(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-[(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-(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-[(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-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride
CID 70075847
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141
4-amino-5-chloro-N-[(3S,4R)-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54178667
4-amino-5-chloro-N-(3-methoxypiperidin-4-yl)-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 15839755
5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-phenoxybenzamide
CID 67928776

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride?
The IUPAC name of 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride (CID 69232530) is 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-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]1CCNC[C@H]1OC.Cl.
What is the InChIKey of 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride?
The InChIKey is SSYJYMYBETVLEJ-CBRGVBIUSA-N. The full InChI is InChI=1S/C18H24ClN3O3.ClH/c1-4-5-11(2)25-16-9-14(20)13(19)8-12(16)18(23)22-15-6-7-21-10-17(15)24-3;/h8-9,11,15,17,21H,6-7,10,20H2,1-3H3,(H,22,23);1H/t11-,15-,17+;/m0./s1.
What are the key properties of 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride?
4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride has a molecular weight of 402.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride is sourced from PubChem (CID 69232530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).