ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate

C24H31NO4 — CID 101465162

IUPACethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/C(CCc1ccccc1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C24H31NO4/c1-5-29-24(26)16-14-21(13-11-19-9-7-6-8-10-19)25(2)18-20-12-15-22(27-3)17-23(20)28-4/h6-10,12,14-17,21H,5,11,13,18H2,1-4H3/b16-14+
InChIKeyNNTNQVJPWYXOHQ-JQIJEIRASA-N
MW397.52 g/mol
LogP4.26
Rot. Bonds11

About ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate

ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate (PubChem CID 101465162) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate
PubChem CID101465162
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/C(CCc1ccccc1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C24H31NO4/c1-5-29-24(26)16-14-21(13-11-19-9-7-6-8-10-19)25(2)18-20-12-15-22(27-3)17-23(20)28-4/h6-10,12,14-17,21H,5,11,13,18H2,1-4H3/b16-14+
InChIKeyNNTNQVJPWYXOHQ-JQIJEIRASA-N
XLogP4.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.26
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

(2R)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-ethylpropanamide
CID 8845701
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N,2-diphenylacetamide
CID 55471442
N-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-N-methylpropanamide
CID 112790463
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
CID 11461564
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7433214
N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 39423483
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 55368172
(2R)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 2689336
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate (CID 101465162) is ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate is CCOC(=O)/C=C/C(CCc1ccccc1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate?
The InChIKey is NNTNQVJPWYXOHQ-JQIJEIRASA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-29-24(26)16-14-21(13-11-19-9-7-6-8-10-19)25(2)18-20-12-15-22(27-3)17-23(20)28-4/h6-10,12,14-17,21H,5,11,13,18H2,1-4H3/b16-14+.
What are the key properties of ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate?
ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate has a molecular weight of 397.52 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate is sourced from PubChem (CID 101465162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).