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

C32H36ClN3O4 — CID 10281210

IUPAC[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C32H36ClN3O4/c1-22-5-14-29(30(21-22)40-23(2)37)24-15-19-36(20-16-24)18-4-3-17-34-31(38)25-8-12-28(13-9-25)35-32(39)26-6-10-27(33)11-7-26/h5-14,21,24H,3-4,15-20H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyDHJAABJEMWCWMG-UHFFFAOYSA-N
MW562.11 g/mol
LogP6.22
Rot. Bonds10

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

[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate (PubChem CID 10281210) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate
PubChem CID10281210
Molecular FormulaC32H36ClN3O4
Molecular Weight562.11 g/mol
Exact Mass561.24
IUPAC Name[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C32H36ClN3O4/c1-22-5-14-29(30(21-22)40-23(2)37)24-15-19-36(20-16-24)18-4-3-17-34-31(38)25-8-12-28(13-9-25)35-32(39)26-6-10-27(33)11-7-26/h5-14,21,24H,3-4,15-20H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyDHJAABJEMWCWMG-UHFFFAOYSA-N
XLogP6.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 56.22
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

4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2-(cyclopropylmethoxy)-4-methylphenyl]piperidin-1-yl]butyl]benzamide
CID 44532603
[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]naphthalen-1-yl] acetate
CID 10304114
4-N-(4-chlorophenyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045341
4-[(4-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 48581606
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butyl]benzamide
CID 44532569
N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
CID 44532406
3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
CID 44532244
(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 18279335
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide
CID 22048745
4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide
CID 44532853
N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 44532847

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate?
The IUPAC name of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate (CID 10281210) is [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate.
What is the SMILES notation for [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate?
The canonical SMILES for [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate is CC(=O)Oc1cc(C)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate?
The InChIKey is DHJAABJEMWCWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-22-5-14-29(30(21-22)40-23(2)37)24-15-19-36(20-16-24)18-4-3-17-34-31(38)25-8-12-28(13-9-25)35-32(39)26-6-10-27(33)11-7-26/h5-14,21,24H,3-4,15-20H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate?
[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5-methylphenyl] acetate has a molecular weight of 562.11 g/mol, XLogP of 6.22, 10 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-methylphenyl] acetate is sourced from PubChem (CID 10281210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).