ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene

C21H35NO4 — CID 145270486

IUPACethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene
SMILESC/C=C(\C)OC.CC.CCOC(=O)/C=C(/C)NCc1ccc(OC)cc1
InChIInChI=1S/C14H19NO3.C5H10O.C2H6/c1-4-18-14(16)9-11(2)15-10-12-5-7-13(17-3)8-6-12;1-4-5(2)6-3;1-2/h5-9,15H,4,10H2,1-3H3;4H,1-3H3;1-2H3/b11-9-;5-4+;
InChIKeyJGOJGSJGIAVZKC-IGRCNVJRSA-N
MW365.51 g/mol
LogP4.83
Rot. Bonds7

About ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene

ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene (PubChem CID 145270486) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene.

Molecular Properties

Compound Nameethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene
PubChem CID145270486
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Nameethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene
SMILESC/C=C(\C)OC.CC.CCOC(=O)/C=C(/C)NCc1ccc(OC)cc1
InChIInChI=1S/C14H19NO3.C5H10O.C2H6/c1-4-18-14(16)9-11(2)15-10-12-5-7-13(17-3)8-6-12;1-4-5(2)6-3;1-2/h5-9,15H,4,10H2,1-3H3;4H,1-3H3;1-2H3/b11-9-;5-4+;
InChIKeyJGOJGSJGIAVZKC-IGRCNVJRSA-N
XLogP4.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(pyridin-4-ylmethylamino)but-2-enoate
CID 70578959
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874
N'-[(4-methoxyphenyl)methyl]oxamide
CID 2243752
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709
1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868181
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene?
The IUPAC name of ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene (CID 145270486) is ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene.
What is the SMILES notation for ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene?
The canonical SMILES for ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene is C/C=C(\C)OC.CC.CCOC(=O)/C=C(/C)NCc1ccc(OC)cc1.
What is the InChIKey of ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene?
The InChIKey is JGOJGSJGIAVZKC-IGRCNVJRSA-N. The full InChI is InChI=1S/C14H19NO3.C5H10O.C2H6/c1-4-18-14(16)9-11(2)15-10-12-5-7-13(17-3)8-6-12;1-4-5(2)6-3;1-2/h5-9,15H,4,10H2,1-3H3;4H,1-3H3;1-2H3/b11-9-;5-4+;.
What are the key properties of ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene?
ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene has a molecular weight of 365.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene is sourced from PubChem (CID 145270486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).