ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate

C19H25NO6 — CID 70460623

IUPACethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate
SMILESCCOC(=O)C1OCCCC1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25NO6/c1-4-25-19(22)18-14(6-5-11-26-18)20-17(21)10-8-13-7-9-15(23-2)16(12-13)24-3/h7-10,12,14,18H,4-6,11H2,1-3H3,(H,20,21)
InChIKeyBBNIHCVNLHVRCO-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.94
Rot. Bonds7

About ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate

ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate (PubChem CID 70460623) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate
PubChem CID70460623
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Nameethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate
SMILESCCOC(=O)C1OCCCC1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H25NO6/c1-4-25-19(22)18-14(6-5-11-26-18)20-17(21)10-8-13-7-9-15(23-2)16(12-13)24-3/h7-10,12,14,18H,4-6,11H2,1-3H3,(H,20,21)
InChIKeyBBNIHCVNLHVRCO-UHFFFAOYSA-N
XLogP1.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 5231123
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966220
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
3-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708051
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
3-(3,4-dimethoxyphenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 4957942
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate?
The IUPAC name of ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate (CID 70460623) is ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate is CCOC(=O)C1OCCCC1NC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate?
The InChIKey is BBNIHCVNLHVRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-25-19(22)18-14(6-5-11-26-18)20-17(21)10-8-13-7-9-15(23-2)16(12-13)24-3/h7-10,12,14,18H,4-6,11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate?
ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate is sourced from PubChem (CID 70460623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).