[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate

C33H38ClN3O4 — CID 10120863

IUPAC[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate
SMILESCCc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC(C)=O)c1
InChIInChI=1S/C33H38ClN3O4/c1-3-24-6-15-30(31(22-24)41-23(2)38)25-16-20-37(21-17-25)19-5-4-18-35-32(39)26-9-13-29(14-10-26)36-33(40)27-7-11-28(34)12-8-27/h6-15,22,25H,3-5,16-21H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyBURXNGZCCQJKNK-UHFFFAOYSA-N
MW576.14 g/mol
LogP6.47
Rot. Bonds11

About [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate

[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate (PubChem CID 10120863) has the molecular formula C33H38ClN3O4 and a molecular weight of 576.14 g/mol. Its IUPAC name is [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate.

Molecular Properties

Compound Name[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate
PubChem CID10120863
Molecular FormulaC33H38ClN3O4
Molecular Weight576.14 g/mol
Exact Mass575.26
IUPAC Name[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate
SMILESCCc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC(C)=O)c1
InChIInChI=1S/C33H38ClN3O4/c1-3-24-6-15-30(31(22-24)41-23(2)38)25-16-20-37(21-17-25)19-5-4-18-35-32(39)26-9-13-29(14-10-26)36-33(40)27-7-11-28(34)12-8-27/h6-15,22,25H,3-5,16-21H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyBURXNGZCCQJKNK-UHFFFAOYSA-N
XLogP6.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-[4-[[4-[(4-Chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 10121499
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide
CID 10144749
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide
CID 10210860
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-ethyl-2-methoxyphenyl)piperidin-1-yl]butyl]benzamide
CID 10280738
[2-[1-[4-[[4-[(4-Chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate
CID 10281210
[2-[1-[4-[[4-[(4-Chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]naphthalen-1-yl] acetate
CID 10304114
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
CID 44532271
4-chloro-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063107
3-(4-chlorophenyl)-4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063696
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]butyl]benzamide
CID 44532253
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
CID 44532278
4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide
CID 44532286

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate?
The IUPAC name of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate (CID 10120863) is [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate.
What is the SMILES notation for [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate?
The canonical SMILES for [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate is CCc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC(C)=O)c1.
What is the InChIKey of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate?
The InChIKey is BURXNGZCCQJKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O4/c1-3-24-6-15-30(31(22-24)41-23(2)38)25-16-20-37(21-17-25)19-5-4-18-35-32(39)26-9-13-29(14-10-26)36-33(40)27-7-11-28(34)12-8-27/h6-15,22,25H,3-5,16-21H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate?
[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate has a molecular weight of 576.14 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-ethylphenyl] acetate is sourced from PubChem (CID 10120863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).