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

C22H31ClN2O2 — CID 21107396

IUPACN-(1-adamantylmethyl)-2-chloro-5-[(2S)-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?/m0/s1
InChIKeyOBYIXHCAYXUAKA-XDHFQJGLSA-N
MW390.96 g/mol
LogP3.41
Rot. Bonds7

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

N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide (PubChem CID 21107396) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide
PubChem CID21107396
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[(2S)-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?/m0/s1
InChIKeyOBYIXHCAYXUAKA-XDHFQJGLSA-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

CID 10161381
CID 10161381
CID 10161380
CID 10161380
CID 9865961
CID 9865961
CID 11690372
CID 11690372
CID 18381535
CID 18381535
CID 18381542
CID 18381542
CID 21107383
CID 21107383
CID 23729666
CID 23729666
CID 71716997
CID 71716997
CID 145949409
CID 145949409
CID 21107392
CID 21107392
CID 56764296
CID 56764296

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide (CID 21107396) is N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[(2S)-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-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide?
The InChIKey is OBYIXHCAYXUAKA-XDHFQJGLSA-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?/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[(2S)-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-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide is sourced from PubChem (CID 21107396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).