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

C26H37ClN4O3 — CID 70450921

IUPAC3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCCCCOC(CNC(=O)C1C2C=CC(C2)C1C(N)=O)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C26H37ClN4O3/c1-2-3-14-34-20(16-29-26(33)24-19-9-8-18(15-19)23(24)25(28)32)17-30-10-12-31(13-11-30)22-7-5-4-6-21(22)27/h4-9,18-20,23-24H,2-3,10-17H2,1H3,(H2,28,32)(H,29,33)
InChIKeyGLMSFASDRAZAEM-UHFFFAOYSA-N
MW489.06 g/mol
LogP2.69
Rot. Bonds11

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

3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 70450921) has the molecular formula C26H37ClN4O3 and a molecular weight of 489.06 g/mol. Its IUPAC name is 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID70450921
Molecular FormulaC26H37ClN4O3
Molecular Weight489.06 g/mol
Exact Mass488.26
IUPAC Name3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCCCCOC(CNC(=O)C1C2C=CC(C2)C1C(N)=O)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C26H37ClN4O3/c1-2-3-14-34-20(16-29-26(33)24-19-9-8-18(15-19)23(24)25(28)32)17-30-10-12-31(13-11-30)22-7-5-4-6-21(22)27/h4-9,18-20,23-24H,2-3,10-17H2,1H3,(H2,28,32)(H,29,33)
InChIKeyGLMSFASDRAZAEM-UHFFFAOYSA-N
XLogP2.69
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.06
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S,7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18601458
(7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54047993
N-(butylcarbamoyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 26569605
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
CID 43538753
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111082413
4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate
CID 97355621
3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate
CID 97355608
3-[4-(2-chlorophenyl)piperazin-1-yl]-N-ethyl-2-methylpropan-1-amine
CID 62419647
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]hexan-1-one
CID 60853847
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635306
(1R,2S,3R,4R)-3-[(2-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292046

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 70450921) is 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is CCCCOC(CNC(=O)C1C2C=CC(C2)C1C(N)=O)CN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is GLMSFASDRAZAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O3/c1-2-3-14-34-20(16-29-26(33)24-19-9-8-18(15-19)23(24)25(28)32)17-30-10-12-31(13-11-30)22-7-5-4-6-21(22)27/h4-9,18-20,23-24H,2-3,10-17H2,1H3,(H2,28,32)(H,29,33).
What are the key properties of 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 489.06 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 70450921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).