ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate

C19H27NO5 — CID 69492937

IUPACethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC1CCCCC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27NO5/c1-4-25-19(22)12-18(21)20-15-8-6-5-7-14(15)13-9-10-16(23-2)17(11-13)24-3/h9-11,14-15H,4-8,12H2,1-3H3,(H,20,21)
InChIKeyITIJLHUNCDQFCJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.80
Rot. Bonds7

About ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate

ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate (PubChem CID 69492937) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
PubChem CID69492937
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC1CCCCC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27NO5/c1-4-25-19(22)12-18(21)20-15-8-6-5-7-14(15)13-9-10-16(23-2)17(11-13)24-3/h9-11,14-15H,4-8,12H2,1-3H3,(H,20,21)
InChIKeyITIJLHUNCDQFCJ-UHFFFAOYSA-N
XLogP2.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxy-3-(2-methoxyethoxy)benzamide
CID 18406774
methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate
CID 54210068
2-(3,4-dimethoxyphenyl)-N-methylcycloheptan-1-amine
CID 62801123
3-cyclobutyloxy-N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxybenzamide
CID 23117228
N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide
CID 87855420
3-benzoyl-N-[2-(3,4-dimethoxyphenyl)cyclohexyl]benzamide
CID 18406745
[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea
CID 163333315
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(2-ethyltetrazol-5-yl)benzamide
CID 18621298
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 18403991
N-(2-aminocyclohexyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61037756
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide
CID 18406743
2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide
CID 70078996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate (CID 69492937) is ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NC1CCCCC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate?
The InChIKey is ITIJLHUNCDQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-25-19(22)12-18(21)20-15-8-6-5-7-14(15)13-9-10-16(23-2)17(11-13)24-3/h9-11,14-15H,4-8,12H2,1-3H3,(H,20,21).
What are the key properties of ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate?
ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate has a molecular weight of 349.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate is sourced from PubChem (CID 69492937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).