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

C21H29ClN2O2 — CID 21107383

IUPACN-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide
SMILESCNC[C@H](O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H29ClN2O2/c1-23-11-19(25)16-2-3-18(22)17(7-16)20(26)24-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15,19,23,25H,4-6,8-12H2,1H3,(H,24,26)/t13?,14?,15?,19-,21?/m0/s1
InChIKeyKSNAJKKSFGFWSE-BAMAOYLXSA-N
MW376.93 g/mol
LogP3.54
Rot. Bonds6

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

N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide (PubChem CID 21107383) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide
PubChem CID21107383
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide
SMILESCNC[C@H](O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H29ClN2O2/c1-23-11-19(25)16-2-3-18(22)17(7-16)20(26)24-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15,19,23,25H,4-6,8-12H2,1H3,(H,24,26)/t13?,14?,15?,19-,21?/m0/s1
InChIKeyKSNAJKKSFGFWSE-BAMAOYLXSA-N
XLogP3.54
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide (CID 21107383) is N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide is CNC[C@H](O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide?
The InChIKey is KSNAJKKSFGFWSE-BAMAOYLXSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-23-11-19(25)16-2-3-18(22)17(7-16)20(26)24-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15,19,23,25H,4-6,8-12H2,1H3,(H,24,26)/t13?,14?,15?,19-,21?/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide has a molecular weight of 376.93 g/mol, XLogP of 3.54, 6 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-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 21107383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).