methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate

C16H21NO3 — CID 103250054

IUPACmethyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNC1CCOc2ccccc21)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-12(16(18)19-2)8-10-17-14-9-11-20-15-7-5-4-6-13(14)15/h4-8,14,17H,3,9-11H2,1-2H3/b12-8-
InChIKeyOVYVBJPFOABVAZ-WQLSENKSSA-N
MW275.35 g/mol
LogP2.61
Rot. Bonds5

About methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate

methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate (PubChem CID 103250054) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate
PubChem CID103250054
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNC1CCOc2ccccc21)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-12(16(18)19-2)8-10-17-14-9-11-20-15-7-5-4-6-13(14)15/h4-8,14,17H,3,9-11H2,1-2H3/b12-8-
InChIKeyOVYVBJPFOABVAZ-WQLSENKSSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(3,4-dihydro-2H-chromen-4-ylamino)acetate
CID 62365383
(4R)-N-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-amine
CID 7287154
2-(3,4-dihydro-2H-chromen-4-ylamino)-N-(3-methoxypropyl)acetamide
CID 60693734
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066
2-(3,4-dihydro-2H-chromen-4-ylamino)-N-pentan-2-ylacetamide
CID 60693874
2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43190759
6-methoxy-N-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-amine
CID 103522678
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 55063038
1-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-ol
CID 62365912
3-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpropanamide
CID 62364889
4-butoxy-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46655099

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate (CID 103250054) is methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate is CC/C(=C/CNC1CCOc2ccccc21)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate?
The InChIKey is OVYVBJPFOABVAZ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-12(16(18)19-2)8-10-17-14-9-11-20-15-7-5-4-6-13(14)15/h4-8,14,17H,3,9-11H2,1-2H3/b12-8-.
What are the key properties of methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate?
methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3,4-dihydro-2H-chromen-4-ylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103250054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).