N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide

C22H31NO4 — CID 91769104

IUPACN-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccccc1C(=O)N[C@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1
InChIInChI=1S/C22H31NO4/c1-2-25-13-14-26-18-10-6-5-9-16(18)22(24)23-20-17-11-12-27-21(17)19(20)15-7-3-4-8-15/h5-6,9-10,15,17,19-21H,2-4,7-8,11-14H2,1H3,(H,23,24)/t17-,19+,20-,21-/m0/s1
InChIKeyXTNWYTVBDLJDTH-NRDMVMEKSA-N
MW373.49 g/mol
LogP3.43
Rot. Bonds8

About N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide

N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide (PubChem CID 91769104) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide
PubChem CID91769104
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC NameN-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccccc1C(=O)N[C@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1
InChIInChI=1S/C22H31NO4/c1-2-25-13-14-26-18-10-6-5-9-16(18)22(24)23-20-17-11-12-27-21(17)19(20)15-7-3-4-8-15/h5-6,9-10,15,17,19-21H,2-4,7-8,11-14H2,1H3,(H,23,24)/t17-,19+,20-,21-/m0/s1
InChIKeyXTNWYTVBDLJDTH-NRDMVMEKSA-N
XLogP3.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohexylcarbamothioyl)-2-(2-ethoxyethoxy)benzamide
CID 17123003
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2-ethoxybenzamide
CID 66211142
N-[3-[[(1R,5R,6R,7S)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-3-oxopropyl]-2-fluorobenzamide
CID 133267354
N-[2-(cycloheptylamino)ethyl]-2-(2-ethoxyethoxy)benzamide;hydrochloride
CID 119620824
N-[(1R,5R,6S,7S)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 133265898
N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylimidazole-4-carboxamide
CID 91770801
2-(2-ethoxyethoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513373
2-chloro-N-(7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl)-6-methylbenzamide
CID 156609525
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenoxybenzamide
CID 133265551
N-[(1R,5R,6S,7S)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-hydroxyphenyl)acetamide
CID 133267093
2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91787561
2-[(2-ethoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64814568

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide (CID 91769104) is N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide is CCOCCOc1ccccc1C(=O)N[C@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1.
What is the InChIKey of N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide?
The InChIKey is XTNWYTVBDLJDTH-NRDMVMEKSA-N. The full InChI is InChI=1S/C22H31NO4/c1-2-25-13-14-26-18-10-6-5-9-16(18)22(24)23-20-17-11-12-27-21(17)19(20)15-7-3-4-8-15/h5-6,9-10,15,17,19-21H,2-4,7-8,11-14H2,1H3,(H,23,24)/t17-,19+,20-,21-/m0/s1.
What are the key properties of N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide?
N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide has a molecular weight of 373.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 91769104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).