methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

C19H21NO5 — CID 34481666

IUPACmethyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)/C=C/c2cccc(OC)c2)oc1C
InChIInChI=1S/C19H21NO5/c1-13-17(19(22)24-4)11-16(25-13)12-20(2)18(21)9-8-14-6-5-7-15(10-14)23-3/h5-11H,12H2,1-4H3/b9-8+
InChIKeySJZPSZQNBGGBID-CMDGGOBGSA-N
MW343.38 g/mol
LogP3.06
Rot. Bonds6

About methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 34481666) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID34481666
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)/C=C/c2cccc(OC)c2)oc1C
InChIInChI=1S/C19H21NO5/c1-13-17(19(22)24-4)11-16(25-13)12-20(2)18(21)9-8-14-6-5-7-15(10-14)23-3/h5-11H,12H2,1-4H3/b9-8+
InChIKeySJZPSZQNBGGBID-CMDGGOBGSA-N
XLogP3.06
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34485199
methyl 2-methyl-5-[[methyl-[2-[(3-methylbenzoyl)amino]acetyl]amino]methyl]furan-3-carboxylate
CID 31712108
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 47255947
methyl 5-[[(3-methoxyphenyl)methylamino]methyl]-2-methylfuran-3-carboxylate
CID 60649742
(E)-3-(3-methoxyphenyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 51307851
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
methyl 5-[[(2-fluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31711214
methyl 5-[[(2,5-dimethylfuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484533
5-[[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75429253
5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 126786926
methyl 2-methyl-5-[[methyl-(2,4,5-trimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 34484891
methyl 2-methyl-5-[[methyl(2-methylbutanoyl)amino]methyl]furan-3-carboxylate
CID 134037285

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 34481666) is methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)/C=C/c2cccc(OC)c2)oc1C.
What is the InChIKey of methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is SJZPSZQNBGGBID-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13-17(19(22)24-4)11-16(25-13)12-20(2)18(21)9-8-14-6-5-7-15(10-14)23-3/h5-11H,12H2,1-4H3/b9-8+.
What are the key properties of methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 34481666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).