[2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C25H29NO5 — CID 90937450

IUPAC[2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCCc1ccc(C(=O)NC(C)c2ccc(OC3CC=CC(COC(C)=O)O3)cc2)cc1
InChIInChI=1S/C25H29NO5/c1-4-19-8-10-21(11-9-19)25(28)26-17(2)20-12-14-22(15-13-20)30-24-7-5-6-23(31-24)16-29-18(3)27/h5-6,8-15,17,23-24H,4,7,16H2,1-3H3,(H,26,28)
InChIKeyIECAEJBXRFVYKB-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.35
Rot. Bonds8

About [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 90937450) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID90937450
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCCc1ccc(C(=O)NC(C)c2ccc(OC3CC=CC(COC(C)=O)O3)cc2)cc1
InChIInChI=1S/C25H29NO5/c1-4-19-8-10-21(11-9-19)25(28)26-17(2)20-12-14-22(15-13-20)30-24-7-5-6-23(31-24)16-29-18(3)27/h5-6,8-15,17,23-24H,4,7,16H2,1-3H3,(H,26,28)
InChIKeyIECAEJBXRFVYKB-UHFFFAOYSA-N
XLogP4.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate
CID 70919969
4-(aminomethyl)-N-[1-(4-ethylphenyl)ethyl]benzamide;hydrochloride
CID 119269307
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-iodobenzamide
CID 95356330
[4-(1-phenylethylcarbamoyl)phenyl] 4-ethylbenzoate
CID 23597756
[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 70919921
[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91523344
N-[1-(4-ethylphenyl)ethyl]pyridine-4-carboxamide
CID 6466147
4-(difluoromethylsulfonylmethyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 96534711
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 125063633
N-[1-(4-ethylphenyl)ethyl]furan-3-carboxamide
CID 51265005

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 90937450) is [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CCc1ccc(C(=O)NC(C)c2ccc(OC3CC=CC(COC(C)=O)O3)cc2)cc1.
What is the InChIKey of [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is IECAEJBXRFVYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-19-8-10-21(11-9-19)25(28)26-17(2)20-12-14-22(15-13-20)30-24-7-5-6-23(31-24)16-29-18(3)27/h5-6,8-15,17,23-24H,4,7,16H2,1-3H3,(H,26,28).
What are the key properties of [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 423.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 90937450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).