4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride

C15H24Cl3N3O3 — CID 70075847

IUPAC4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCNC[C@H]1OC.Cl.Cl
InChIInChI=1S/C15H22ClN3O3.2ClH/c1-21-13-6-12(17)11(16)5-10(13)15(20)19-7-9-3-4-18-8-14(9)22-2;;/h5-6,9,14,18H,3-4,7-8,17H2,1-2H3,(H,19,20);2*1H/t9-,14-;;/m1../s1
InChIKeyOLLJMFVHWXNCRX-YBFSGDKESA-N
MW400.73 g/mol
LogP2.13
Rot. Bonds5

About 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride

4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride (PubChem CID 70075847) has the molecular formula C15H24Cl3N3O3 and a molecular weight of 400.73 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride
PubChem CID70075847
Molecular FormulaC15H24Cl3N3O3
Molecular Weight400.73 g/mol
Exact Mass399.09
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCNC[C@H]1OC.Cl.Cl
InChIInChI=1S/C15H22ClN3O3.2ClH/c1-21-13-6-12(17)11(16)5-10(13)15(20)19-7-9-3-4-18-8-14(9)22-2;;/h5-6,9,14,18H,3-4,7-8,17H2,1-2H3,(H,19,20);2*1H/t9-,14-;;/m1../s1
InChIKeyOLLJMFVHWXNCRX-YBFSGDKESA-N
XLogP2.13
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.73
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 59280146
CID 59280146
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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride (CID 70075847) is 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride is COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCNC[C@H]1OC.Cl.Cl.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride?
The InChIKey is OLLJMFVHWXNCRX-YBFSGDKESA-N. The full InChI is InChI=1S/C15H22ClN3O3.2ClH/c1-21-13-6-12(17)11(16)5-10(13)15(20)19-7-9-3-4-18-8-14(9)22-2;;/h5-6,9,14,18H,3-4,7-8,17H2,1-2H3,(H,19,20);2*1H/t9-,14-;;/m1../s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride?
4-amino-5-chloro-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride has a molecular weight of 400.73 g/mol, XLogP of 2.13, 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-2-methoxy-N-[[(3S,4R)-3-methoxypiperidin-4-yl]methyl]benzamide;dihydrochloride is sourced from PubChem (CID 70075847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).