methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate

C17H25NO2 — CID 103246045

IUPACmethyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate
SMILESCC/C(=C/CNC(C)CCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H25NO2/c1-4-16(17(19)20-3)12-13-18-14(2)10-11-15-8-6-5-7-9-15/h5-9,12,14,18H,4,10-11,13H2,1-3H3/b16-12-
InChIKeyCCKYTZHXELIBRK-VBKFSLOCSA-N
MW275.39 g/mol
LogP3.11
Rot. Bonds8

About methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate

methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate (PubChem CID 103246045) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate
PubChem CID103246045
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate
SMILESCC/C(=C/CNC(C)CCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H25NO2/c1-4-16(17(19)20-3)12-13-18-14(2)10-11-15-8-6-5-7-9-15/h5-9,12,14,18H,4,10-11,13H2,1-3H3/b16-12-
InChIKeyCCKYTZHXELIBRK-VBKFSLOCSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl (Z)-4-[1-(2-chlorophenyl)ethylamino]-2-ethylbut-2-enoate
CID 103245792
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate
CID 103251832
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoate
CID 103260102
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
CID 11984275
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate (CID 103246045) is methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate is CC/C(=C/CNC(C)CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate?
The InChIKey is CCKYTZHXELIBRK-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-16(17(19)20-3)12-13-18-14(2)10-11-15-8-6-5-7-9-15/h5-9,12,14,18H,4,10-11,13H2,1-3H3/b16-12-.
What are the key properties of methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate?
methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate has a molecular weight of 275.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate is sourced from PubChem (CID 103246045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).