4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide

C20H28N2O3 — CID 124626976

IUPAC4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCN[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)cc1
InChIInChI=1S/C20H28N2O3/c1-24-15-6-4-14(5-7-15)19(23)22-12-11-21-17-16-8-13-25-18(16)20(17)9-2-3-10-20/h4-7,16-18,21H,2-3,8-13H2,1H3,(H,22,23)/t16-,17-,18-/m1/s1
InChIKeyHXPFNPNGYZIXAM-KZNAEPCWSA-N
MW344.45 g/mol
LogP2.36
Rot. Bonds6

About 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide

4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide (PubChem CID 124626976) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide
PubChem CID124626976
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCN[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)cc1
InChIInChI=1S/C20H28N2O3/c1-24-15-6-4-14(5-7-15)19(23)22-12-11-21-17-16-8-13-25-18(16)20(17)9-2-3-10-20/h4-7,16-18,21H,2-3,8-13H2,1H3,(H,22,23)/t16-,17-,18-/m1/s1
InChIKeyHXPFNPNGYZIXAM-KZNAEPCWSA-N
XLogP2.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 124840627
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393444
4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401814
1-ethyl-2-[2-(4-methoxyphenoxy)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109392957
N-[2-[[4-[(4-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]oxolane-2-carboxamide
CID 121062718
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623
(2R,3S)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-2-methylmorpholine-3-carboxamide
CID 120923637
4-methoxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537590
4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide
CID 171355626
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
N-but-2-ynylspiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 115906623

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide (CID 124626976) is 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide is COc1ccc(C(=O)NCCN[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)cc1.
What is the InChIKey of 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide?
The InChIKey is HXPFNPNGYZIXAM-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-15-6-4-14(5-7-15)19(23)22-12-11-21-17-16-8-13-25-18(16)20(17)9-2-3-10-20/h4-7,16-18,21H,2-3,8-13H2,1H3,(H,22,23)/t16-,17-,18-/m1/s1.
What are the key properties of 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide?
4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide has a molecular weight of 344.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide is sourced from PubChem (CID 124626976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).