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

C19H25Cl2N3O3 — CID 69231885

IUPAC4-amino-5-chloro-N-[(6S)-4-oxa-1-azabicyclo[3.3.1]nonan-6-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
SMILESCC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCOC1C2.Cl
InChIInChI=1S/C19H24ClN3O3.ClH/c1-3-4-12(2)26-17-10-15(21)14(20)9-13(17)19(24)22-16-5-6-23-7-8-25-18(16)11-23;/h9-10,12,16,18H,5-8,11,21H2,1-2H3,(H,22,24);1H/t12-,16-,18?;/m0./s1
InChIKeyZCHJNKXEDSSOHM-WRBFTYGASA-N
MW414.33 g/mol
LogP2.34
Rot. Bonds4

About 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

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 (PubChem CID 69231885) has the molecular formula C19H25Cl2N3O3 and a molecular weight of 414.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(6S)-4-oxa-1-azabicyclo[3.3.1]nonan-6-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
PubChem CID69231885
Molecular FormulaC19H25Cl2N3O3
Molecular Weight414.33 g/mol
Exact Mass413.13
IUPAC Name4-amino-5-chloro-N-[(6S)-4-oxa-1-azabicyclo[3.3.1]nonan-6-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
SMILESCC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCOC1C2.Cl
InChIInChI=1S/C19H24ClN3O3.ClH/c1-3-4-12(2)26-17-10-15(21)14(20)9-13(17)19(24)22-16-5-6-23-7-8-25-18(16)11-23;/h9-10,12,16,18H,5-8,11,21H2,1-2H3,(H,22,24);1H/t12-,16-,18?;/m0./s1
InChIKeyZCHJNKXEDSSOHM-WRBFTYGASA-N
XLogP2.34
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
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-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-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-[(3R,4S)-3-methoxypiperidin-4-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232530
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141
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-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid
CID 58600249
[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid
CID 66624096
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide
CID 19742826
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCOC1C2.Cl.
What is the InChIKey of 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?
The InChIKey is ZCHJNKXEDSSOHM-WRBFTYGASA-N. The full InChI is InChI=1S/C19H24ClN3O3.ClH/c1-3-4-12(2)26-17-10-15(21)14(20)9-13(17)19(24)22-16-5-6-23-7-8-25-18(16)11-23;/h9-10,12,16,18H,5-8,11,21H2,1-2H3,(H,22,24);1H/t12-,16-,18?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 414.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69231885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).