[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate

C27H33NO7 — CID 177437376

IUPAC[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCOC(=O)C#CCN(C)C(CC)(COC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C27H33NO7/c1-7-27(21-13-10-9-11-14-21,28(3)16-12-15-24(29)34-8-2)19-35-26(30)20-17-22(31-4)25(33-6)23(18-20)32-5/h9-11,13-14,17-18H,7-8,16,19H2,1-6H3
InChIKeyJXYBLCPHOPJKEB-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.67
Rot. Bonds11

About [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate

[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate (PubChem CID 177437376) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
PubChem CID177437376
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCCOC(=O)C#CCN(C)C(CC)(COC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C27H33NO7/c1-7-27(21-13-10-9-11-14-21,28(3)16-12-15-24(29)34-8-2)19-35-26(30)20-17-22(31-4)25(33-6)23(18-20)32-5/h9-11,13-14,17-18H,7-8,16,19H2,1-6H3
InChIKeyJXYBLCPHOPJKEB-UHFFFAOYSA-N
XLogP3.67
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Mebeverine
CID 4031
Trimebutine
CID 5573
Mebeverine Hydrochloride
CID 17683
Trimebutine Maleate
CID 5388977
Hexobendine
CID 5777
8-(N,N-diethylamino)octyl-3,4,5-trimethoxybenzoate
CID 5494
8-(Diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride
CID 6917843
Amoproxan
CID 31473
Pervilleine B
CID 44576220
2-Morpholino-1-methylethyl-3,4,5-trimethoxybenzoate
CID 43265
N,N'-Bis(3,4,5-trimethoxylbenzoyl)-2-piperizinylmethyl 2,2-dimethylpropanoate
CID 131088
Octanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075896

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate (CID 177437376) is [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate is CCOC(=O)C#CCN(C)C(CC)(COC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The InChIKey is JXYBLCPHOPJKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO7/c1-7-27(21-13-10-9-11-14-21,28(3)16-12-15-24(29)34-8-2)19-35-26(30)20-17-22(31-4)25(33-6)23(18-20)32-5/h9-11,13-14,17-18H,7-8,16,19H2,1-6H3.
What are the key properties of [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate has a molecular weight of 483.56 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 177437376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).