N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide

C19H28N2O2 — CID 5276320

IUPACN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NCCN2CCC[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C19H28N2O2/c1-14-8-9-18(22)16(13-14)19(23)20-10-12-21-11-4-6-15-5-2-3-7-17(15)21/h8-9,13,15,17,22H,2-7,10-12H2,1H3,(H,20,23)/t15-,17+/m0/s1
InChIKeyZWYHLDPCWFTUNS-DOTOQJQBSA-N
MW316.44 g/mol
LogP3.09
Rot. Bonds4

About N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide

N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide (PubChem CID 5276320) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide
PubChem CID5276320
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC NameN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NCCN2CCC[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C19H28N2O2/c1-14-8-9-18(22)16(13-14)19(23)20-10-12-21-11-4-6-15-5-2-3-7-17(15)21/h8-9,13,15,17,22H,2-7,10-12H2,1H3,(H,20,23)/t15-,17+/m0/s1
InChIKeyZWYHLDPCWFTUNS-DOTOQJQBSA-N
XLogP3.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide with MolForge

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Related Compounds

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CID 55100965
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CID 65320490
N-[2-(cyclopropylamino)-2-oxoethyl]-2-hydroxy-5-methylbenzamide
CID 43420144
(2-hydroxy-5-methylphenyl)-(4-methylazepan-1-yl)methanone
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CID 106124287
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide (CID 5276320) is N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide is Cc1ccc(O)c(C(=O)NCCN2CCC[C@@H]3CCCC[C@H]32)c1.
What is the InChIKey of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide?
The InChIKey is ZWYHLDPCWFTUNS-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14-8-9-18(22)16(13-14)19(23)20-10-12-21-11-4-6-15-5-2-3-7-17(15)21/h8-9,13,15,17,22H,2-7,10-12H2,1H3,(H,20,23)/t15-,17+/m0/s1.
What are the key properties of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide?
N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 316.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 5276320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).