ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate

C24H26N4O3 — CID 54282806

IUPACethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(CN2CCN(c3ccccc3C#N)CC2)cc(C(N)=O)c1
InChIInChI=1S/C24H26N4O3/c1-2-31-23(29)8-7-18-13-19(15-21(14-18)24(26)30)17-27-9-11-28(12-10-27)22-6-4-3-5-20(22)16-25/h3-8,13-15H,2,9-12,17H2,1H3,(H2,26,30)
InChIKeyRRZDQHWKSOIWSO-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.56
Rot. Bonds7

About ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate

ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 54282806) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID54282806
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Nameethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(CN2CCN(c3ccccc3C#N)CC2)cc(C(N)=O)c1
InChIInChI=1S/C24H26N4O3/c1-2-31-23(29)8-7-18-13-19(15-21(14-18)24(26)30)17-27-9-11-28(12-10-27)22-6-4-3-5-20(22)16-25/h3-8,13-15H,2,9-12,17H2,1H3,(H2,26,30)
InChIKeyRRZDQHWKSOIWSO-UHFFFAOYSA-N
XLogP2.56
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate
CID 10000404
ethyl (E)-3-[3-carbamoyl-5-(iodomethyl)phenyl]prop-2-enoate
CID 142034809
(E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 22620793
ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
CID 54012170
5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
CID 134500306
4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 134500174
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]benzamide
CID 25329756
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
2-[4-[3-(ethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
CID 90698542
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate (CID 54282806) is ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(CN2CCN(c3ccccc3C#N)CC2)cc(C(N)=O)c1.
What is the InChIKey of ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is RRZDQHWKSOIWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-2-31-23(29)8-7-18-13-19(15-21(14-18)24(26)30)17-27-9-11-28(12-10-27)22-6-4-3-5-20(22)16-25/h3-8,13-15H,2,9-12,17H2,1H3,(H2,26,30).
What are the key properties of ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate?
ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 418.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 54282806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).