N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride

C22H36Cl2N2O2 — CID 87993425

IUPACN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride
SMILESC.CNC[C@@H](O)Cc1ccc(Cl)c(C(=O)NCC23CCCC(CCC2)C3)c1.Cl
InChIInChI=1S/C21H31ClN2O2.CH4.ClH/c1-23-13-17(25)10-16-6-7-19(22)18(11-16)20(26)24-14-21-8-2-4-15(12-21)5-3-9-21;;/h6-7,11,15,17,23,25H,2-5,8-10,12-14H2,1H3,(H,24,26);1H4;1H/t15?,17-,21?;;/m0../s1
InChIKeyNCWRMPPFGCUAPI-HUSATNSJSA-N
MW431.45 g/mol
LogP4.61
Rot. Bonds7

About N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride

N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride (PubChem CID 87993425) has the molecular formula C22H36Cl2N2O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride.

Molecular Properties

Compound NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride
PubChem CID87993425
Molecular FormulaC22H36Cl2N2O2
Molecular Weight431.45 g/mol
Exact Mass430.22
IUPAC NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride
SMILESC.CNC[C@@H](O)Cc1ccc(Cl)c(C(=O)NCC23CCCC(CCC2)C3)c1.Cl
InChIInChI=1S/C21H31ClN2O2.CH4.ClH/c1-23-13-17(25)10-16-6-7-19(22)18(11-16)20(26)24-14-21-8-2-4-15(12-21)5-3-9-21;;/h6-7,11,15,17,23,25H,2-5,8-10,12-14H2,1H3,(H,24,26);1H4;1H/t15?,17-,21?;;/m0../s1
InChIKeyNCWRMPPFGCUAPI-HUSATNSJSA-N
XLogP4.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane
CID 87994284
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide
CID 87994285
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide
CID 87786022
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
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N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide
CID 87612647
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
CID 18381571
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
CID 18381510
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride?
The IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride (CID 87993425) is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride.
What is the SMILES notation for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride?
The canonical SMILES for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride is C.CNC[C@@H](O)Cc1ccc(Cl)c(C(=O)NCC23CCCC(CCC2)C3)c1.Cl.
What is the InChIKey of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride?
The InChIKey is NCWRMPPFGCUAPI-HUSATNSJSA-N. The full InChI is InChI=1S/C21H31ClN2O2.CH4.ClH/c1-23-13-17(25)10-16-6-7-19(22)18(11-16)20(26)24-14-21-8-2-4-15(12-21)5-3-9-21;;/h6-7,11,15,17,23,25H,2-5,8-10,12-14H2,1H3,(H,24,26);1H4;1H/t15?,17-,21?;;/m0../s1.
What are the key properties of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride?
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride has a molecular weight of 431.45 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride is sourced from PubChem (CID 87993425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).