3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C24H33ClN4O3 — CID 70450403

IUPAC3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCCOC(CNC(=O)C1C2C=CC(C2)C1C(N)=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H33ClN4O3/c1-2-32-20(14-27-24(31)22-17-7-6-16(12-17)21(22)23(26)30)15-28-8-10-29(11-9-28)19-5-3-4-18(25)13-19/h3-7,13,16-17,20-22H,2,8-12,14-15H2,1H3,(H2,26,30)(H,27,31)
InChIKeyDTMUWRZHOQBSQQ-UHFFFAOYSA-N
MW461.01 g/mol
LogP1.91
Rot. Bonds9

About 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 70450403) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID70450403
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Name3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCCOC(CNC(=O)C1C2C=CC(C2)C1C(N)=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H33ClN4O3/c1-2-32-20(14-27-24(31)22-17-7-6-16(12-17)21(22)23(26)30)15-28-8-10-29(11-9-28)19-5-3-4-18(25)13-19/h3-7,13,16-17,20-22H,2,8-12,14-15H2,1H3,(H2,26,30)(H,27,31)
InChIKeyDTMUWRZHOQBSQQ-UHFFFAOYSA-N
XLogP1.91
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propan-2-yl] benzoate;oxalic acid
CID 22828279
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119149291
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride
CID 119902983
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8529745
(2R,3S)-3-(2-ethoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092891
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111805444
1-(3-chlorophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 17153129
(1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11463772
[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate
CID 13304595
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 70450403) is 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is CCOC(CNC(=O)C1C2C=CC(C2)C1C(N)=O)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is DTMUWRZHOQBSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-2-32-20(14-27-24(31)22-17-7-6-16(12-17)21(22)23(26)30)15-28-8-10-29(11-9-28)19-5-3-4-18(25)13-19/h3-7,13,16-17,20-22H,2,8-12,14-15H2,1H3,(H2,26,30)(H,27,31).
What are the key properties of 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 461.01 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 70450403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).