ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate

C16H21NO3 — CID 101413756

IUPACethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate
SMILESC=C(C(=O)CC)C(Nc1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C16H21NO3/c1-5-14(18)12(4)15(16(19)20-6-2)17-13-9-7-8-11(3)10-13/h7-10,15,17H,4-6H2,1-3H3
InChIKeyLULQPKRKOCPOAN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.87
Rot. Bonds7

About ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate

ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate (PubChem CID 101413756) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate
PubChem CID101413756
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate
SMILESC=C(C(=O)CC)C(Nc1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C16H21NO3/c1-5-14(18)12(4)15(16(19)20-6-2)17-13-9-7-8-11(3)10-13/h7-10,15,17H,4-6H2,1-3H3
InChIKeyLULQPKRKOCPOAN-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.87
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

ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate
CID 114784559
ethyl 4-methoxy-4-methyl-2-(3-methylanilino)pentanoate
CID 106675959
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate
CID 97334636
ethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetate
CID 47406124
3-hydroxy-2-(3-methylanilino)propanamide
CID 104711172
ethyl 2-(3-methylanilino)-2-propylpentanoate
CID 63525337
ethyl N-[(3-methylphenyl)carbamoyl]carbamate
CID 59576587
2-(3-methylanilino)heptanoic acid
CID 54890661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate?
The IUPAC name of ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate (CID 101413756) is ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate.
What is the SMILES notation for ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate?
The canonical SMILES for ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate is C=C(C(=O)CC)C(Nc1cccc(C)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate?
The InChIKey is LULQPKRKOCPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-14(18)12(4)15(16(19)20-6-2)17-13-9-7-8-11(3)10-13/h7-10,15,17H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate?
ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate has a molecular weight of 275.35 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate is sourced from PubChem (CID 101413756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).