ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate

C26H31N3O7 — CID 17311981

IUPACethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C26H31N3O7/c1-5-36-26(32)29-14-12-28(13-15-29)25(31)19-8-6-7-9-20(19)27-23(30)11-10-18-16-21(33-2)24(35-4)22(17-18)34-3/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,30)/b11-10+
InChIKeyKCNFNZXBSSNRBN-ZHACJKMWSA-N
MW497.55 g/mol
LogP3.28
Rot. Bonds8

About ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 17311981) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID17311981
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Nameethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C26H31N3O7/c1-5-36-26(32)29-14-12-28(13-15-29)25(31)19-8-6-7-9-20(19)27-23(30)11-10-18-16-21(33-2)24(35-4)22(17-18)34-3/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,30)/b11-10+
InChIKeyKCNFNZXBSSNRBN-ZHACJKMWSA-N
XLogP3.28
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 29318922
N-propan-2-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6145912
N-cyclopropyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 7944497
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 56516538
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
ethyl 4-[2-[(2-methoxy-4-methylsulfanylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311858
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate (CID 17311981) is ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is KCNFNZXBSSNRBN-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-5-36-26(32)29-14-12-28(13-15-29)25(31)19-8-6-7-9-20(19)27-23(30)11-10-18-16-21(33-2)24(35-4)22(17-18)34-3/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,30)/b11-10+.
What are the key properties of ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17311981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).