4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide

C22H25ClIN3O3 — CID 19883416

IUPAC4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide
SMILESNc1cc(OCc2cccc(I)c2)c(C(=O)NCC2(O)CN3CCC2CC3)cc1Cl
InChIInChI=1S/C22H25ClIN3O3/c23-18-9-17(20(10-19(18)25)30-11-14-2-1-3-16(24)8-14)21(28)26-12-22(29)13-27-6-4-15(22)5-7-27/h1-3,8-10,15,29H,4-7,11-13,25H2,(H,26,28)
InChIKeyVPMSSWVRHWMYGR-UHFFFAOYSA-N
MW541.82 g/mol
LogP3.29
Rot. Bonds6

About 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide

4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide (PubChem CID 19883416) has the molecular formula C22H25ClIN3O3 and a molecular weight of 541.82 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide
PubChem CID19883416
Molecular FormulaC22H25ClIN3O3
Molecular Weight541.82 g/mol
Exact Mass541.06
IUPAC Name4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide
SMILESNc1cc(OCc2cccc(I)c2)c(C(=O)NCC2(O)CN3CCC2CC3)cc1Cl
InChIInChI=1S/C22H25ClIN3O3/c23-18-9-17(20(10-19(18)25)30-11-14-2-1-3-16(24)8-14)21(28)26-12-22(29)13-27-6-4-15(22)5-7-27/h1-3,8-10,15,29H,4-7,11-13,25H2,(H,26,28)
InChIKeyVPMSSWVRHWMYGR-UHFFFAOYSA-N
XLogP3.29
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.82
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide
CID 19742826
4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide
CID 10093394
4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide
CID 19795990
4-amino-5-chloro-2-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 119847226
4-amino-N-[(4-benzylmorpholin-2-yl)methyl]-5-chloro-2-(3-phenylpropoxy)benzamide
CID 14881958
4-amino-2-(3-aminopropoxy)-N-[(4-benzylmorpholin-2-yl)methyl]-5-chlorobenzamide
CID 14881951
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
CID 21156202
4-amino-5-chloro-N-[1-[(2,3-dihydroxyphenyl)methyl]piperidin-4-yl]-2-(2-hydroxyethoxy)benzamide
CID 10274672
4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide
CID 141080984

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide?
The IUPAC name of 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide (CID 19883416) is 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide?
The canonical SMILES for 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide is Nc1cc(OCc2cccc(I)c2)c(C(=O)NCC2(O)CN3CCC2CC3)cc1Cl.
What is the InChIKey of 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide?
The InChIKey is VPMSSWVRHWMYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClIN3O3/c23-18-9-17(20(10-19(18)25)30-11-14-2-1-3-16(24)8-14)21(28)26-12-22(29)13-27-6-4-15(22)5-7-27/h1-3,8-10,15,29H,4-7,11-13,25H2,(H,26,28).
What are the key properties of 4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide?
4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide has a molecular weight of 541.82 g/mol, XLogP of 3.29, 6 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-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide is sourced from PubChem (CID 19883416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).