[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

C21H27NO5 — CID 18201864

IUPAC[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H27NO5/c1-4-21(5-2,6-3)22-19(23)15-27-20(24)16-9-11-17(12-10-16)26-14-18-8-7-13-25-18/h1,9-12,18H,5-8,13-15H2,2-3H3,(H,22,23)
InChIKeyOXDFHXJNMQQNAL-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.71
Rot. Bonds9

About [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 18201864) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID18201864
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H27NO5/c1-4-21(5-2,6-3)22-19(23)15-27-20(24)16-9-11-17(12-10-16)26-14-18-8-7-13-25-18/h1,9-12,18H,5-8,13-15H2,2-3H3,(H,22,23)
InChIKeyOXDFHXJNMQQNAL-UHFFFAOYSA-N
XLogP2.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445435
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 11904804
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7445574
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445641
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46794010
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2559601
[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445470
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46793982
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18075850

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (CID 18201864) is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is C#CC(CC)(CC)NC(=O)COC(=O)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is OXDFHXJNMQQNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-21(5-2,6-3)22-19(23)15-27-20(24)16-9-11-17(12-10-16)26-14-18-8-7-13-25-18/h1,9-12,18H,5-8,13-15H2,2-3H3,(H,22,23).
What are the key properties of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 373.45 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 18201864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).