2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide

C22H29ClN2O2 — CID 142935591

IUPAC2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide
SMILESCNC[C@H](O)c1ccc(Cl)c(C(=O)NCC2(C)C=C3CC4CC(CC34)C2)c1
InChIInChI=1S/C22H29ClN2O2/c1-22(9-13-5-15-7-16(10-22)17(15)6-13)12-25-21(27)18-8-14(3-4-19(18)23)20(26)11-24-2/h3-4,8,10,13,15,17,20,24,26H,5-7,9,11-12H2,1-2H3,(H,25,27)/t13?,15?,17?,20-,22?/m0/s1
InChIKeyCJRORRGUNMFVHI-LFWNCBLTSA-N
MW388.94 g/mol
LogP3.71
Rot. Bonds6

About 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide

2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide (PubChem CID 142935591) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide
PubChem CID142935591
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide
SMILESCNC[C@H](O)c1ccc(Cl)c(C(=O)NCC2(C)C=C3CC4CC(CC34)C2)c1
InChIInChI=1S/C22H29ClN2O2/c1-22(9-13-5-15-7-16(10-22)17(15)6-13)12-25-21(27)18-8-14(3-4-19(18)23)20(26)11-24-2/h3-4,8,10,13,15,17,20,24,26H,5-7,9,11-12H2,1-2H3,(H,25,27)/t13?,15?,17?,20-,22?/m0/s1
InChIKeyCJRORRGUNMFVHI-LFWNCBLTSA-N
XLogP3.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide
CID 142935593
2-chloro-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-5-(piperidin-4-ylmethyl)benzamide
CID 142022293
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
CID 21107382
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
2,5-dichloro-N-[(2-methyl-2-adamantyl)methyl]benzamide
CID 7471208
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride
CID 87993425
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
2-chloro-5-(4-hydroxypiperidin-4-yl)-N-(1-tricyclo[3.3.1.03,7]nonanylmethyl)benzamide
CID 163423915
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
5-acetamido-N-(1-adamantyl)-2-chlorobenzamide
CID 50957907
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide (CID 142935591) is 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide is CNC[C@H](O)c1ccc(Cl)c(C(=O)NCC2(C)C=C3CC4CC(CC34)C2)c1.
What is the InChIKey of 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide?
The InChIKey is CJRORRGUNMFVHI-LFWNCBLTSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-22(9-13-5-15-7-16(10-22)17(15)6-13)12-25-21(27)18-8-14(3-4-19(18)23)20(26)11-24-2/h3-4,8,10,13,15,17,20,24,26H,5-7,9,11-12H2,1-2H3,(H,25,27)/t13?,15?,17?,20-,22?/m0/s1.
What are the key properties of 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide?
2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide has a molecular weight of 388.94 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide is sourced from PubChem (CID 142935591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).