ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate

C22H34N2O5 — CID 122587612

IUPACethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate
SMILESCCOC(=O)CC(CC)(CC)c1ccc(N(CC)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H34N2O5/c1-5-22(6-2,16-21(25)29-8-4)17-9-10-19(20(15-17)24(26)27)23(7-3)18-11-13-28-14-12-18/h9-10,15,18H,5-8,11-14,16H2,1-4H3
InChIKeyAWMSZBROWHASCM-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.61
Rot. Bonds10

About ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate

ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate (PubChem CID 122587612) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate
PubChem CID122587612
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nameethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate
SMILESCCOC(=O)CC(CC)(CC)c1ccc(N(CC)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H34N2O5/c1-5-22(6-2,16-21(25)29-8-4)17-9-10-19(20(15-17)24(26)27)23(7-3)18-11-13-28-14-12-18/h9-10,15,18H,5-8,11-14,16H2,1-4H3
InChIKeyAWMSZBROWHASCM-UHFFFAOYSA-N
XLogP4.61
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-propylamino]-3-nitrophenyl]-3-methylbutanoate
CID 122587581
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CID 62004608
N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 140744470
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
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CID 43264403
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate
CID 103594331
4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 63299887
ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate
CID 135171907
1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol
CID 140744471

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate?
The IUPAC name of ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate (CID 122587612) is ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate.
What is the SMILES notation for ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate?
The canonical SMILES for ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate is CCOC(=O)CC(CC)(CC)c1ccc(N(CC)C2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate?
The InChIKey is AWMSZBROWHASCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-5-22(6-2,16-21(25)29-8-4)17-9-10-19(20(15-17)24(26)27)23(7-3)18-11-13-28-14-12-18/h9-10,15,18H,5-8,11-14,16H2,1-4H3.
What are the key properties of ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate?
ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate has a molecular weight of 406.52 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate is sourced from PubChem (CID 122587612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).