N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide

C22H31ClN2O2 — CID 21107392

IUPACN-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide
SMILESCNC[C@H](O)Cc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31ClN2O2/c1-24-12-18(26)7-14-2-3-20(23)19(8-14)21(27)25-13-22-9-15-4-16(10-22)6-17(5-15)11-22/h2-3,8,15-18,24,26H,4-7,9-13H2,1H3,(H,25,27)/t15?,16?,17?,18-,22?/m1/s1
InChIKeyOBYIXHCAYXUAKA-DQYWGJDHSA-N
MW390.96 g/mol
LogP3.41
Rot. Bonds7

About N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide

N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide (PubChem CID 21107392) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide
PubChem CID21107392
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide
SMILESCNC[C@H](O)Cc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31ClN2O2/c1-24-12-18(26)7-14-2-3-20(23)19(8-14)21(27)25-13-22-9-15-4-16(10-22)6-17(5-15)11-22/h2-3,8,15-18,24,26H,4-7,9-13H2,1H3,(H,25,27)/t15?,16?,17?,18-,22?/m1/s1
InChIKeyOBYIXHCAYXUAKA-DQYWGJDHSA-N
XLogP3.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Azd-9056
CID 10161381
AZD-9056 hydrochloride
CID 10161380
N-(1-adamantylmethyl)-2-chloro-5-[(2R)-3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 9865961
4'-Chloro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-4-carboxylic acid
CID 11690372
N-adamantan-1-ylmethyl-2-chloro-5-piperidin-3-ylmethyl-benzamide
CID 18381535
N-(1-adamantylmethyl)-2-chloro-5-(piperidin-4-ylmethyl)benzamide
CID 18381542
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide
CID 21107383
N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide
CID 21107396
N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide
CID 23729666
4-chloro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
CID 71716997
N-(2-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride
CID 145949409
2-chloro-N-(2-cyclohexyl-2-hydroxyethyl)-4-fluorobenzamide
CID 56764296

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide (CID 21107392) is N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide is CNC[C@H](O)Cc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide?
The InChIKey is OBYIXHCAYXUAKA-DQYWGJDHSA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-24-12-18(26)7-14-2-3-20(23)19(8-14)21(27)25-13-22-9-15-4-16(10-22)6-17(5-15)11-22/h2-3,8,15-18,24,26H,4-7,9-13H2,1H3,(H,25,27)/t15?,16?,17?,18-,22?/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide has a molecular weight of 390.96 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propyl]benzamide is sourced from PubChem (CID 21107392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).