N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide

C24H29NO4 — CID 110152953

IUPACN-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
SMILESO=C(N[C@@H]1C[C@H](c2cccc(OCCO)c2)O[C@@H]2CCCC[C@@H]12)c1ccccc1
InChIInChI=1S/C24H29NO4/c26-13-14-28-19-10-6-9-18(15-19)23-16-21(20-11-4-5-12-22(20)29-23)25-24(27)17-7-2-1-3-8-17/h1-3,6-10,15,20-23,26H,4-5,11-14,16H2,(H,25,27)/t20-,21+,22+,23+/m0/s1
InChIKeyACQLFJAUSMKFSH-WBADGQHESA-N
MW395.50 g/mol
LogP3.88
Rot. Bonds6

About N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide

N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide (PubChem CID 110152953) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
PubChem CID110152953
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC NameN-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
SMILESO=C(N[C@@H]1C[C@H](c2cccc(OCCO)c2)O[C@@H]2CCCC[C@@H]12)c1ccccc1
InChIInChI=1S/C24H29NO4/c26-13-14-28-19-10-6-9-18(15-19)23-16-21(20-11-4-5-12-22(20)29-23)25-24(27)17-7-2-1-3-8-17/h1-3,6-10,15,20-23,26H,4-5,11-14,16H2,(H,25,27)/t20-,21+,22+,23+/m0/s1
InChIKeyACQLFJAUSMKFSH-WBADGQHESA-N
XLogP3.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
CID 110134038
N-[(2R,4R,4aS,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
CID 155987148
N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide
CID 110152944
N-[(2R,4R,4aS,8aR)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110134027
N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
CID 110152952
trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 97324364
N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide
CID 123626877
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
N-[(1R,2R)-2-diphenoxyphosphorylcyclohexyl]benzamide
CID 102308889
2-[3-(2-hydroxyethoxy)phenyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 175749947
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
N-cyclohexyl-3-propoxybenzamide
CID 4960053

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide (CID 110152953) is N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide is O=C(N[C@@H]1C[C@H](c2cccc(OCCO)c2)O[C@@H]2CCCC[C@@H]12)c1ccccc1.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The InChIKey is ACQLFJAUSMKFSH-WBADGQHESA-N. The full InChI is InChI=1S/C24H29NO4/c26-13-14-28-19-10-6-9-18(15-19)23-16-21(20-11-4-5-12-22(20)29-23)25-24(27)17-7-2-1-3-8-17/h1-3,6-10,15,20-23,26H,4-5,11-14,16H2,(H,25,27)/t20-,21+,22+,23+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide has a molecular weight of 395.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 110152953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).