methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate

C19H24ClN3O4 — CID 155493792

IUPACmethyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C19H24ClN3O4/c1-26-18(25)5-2-8-21-17(24)10-13-4-3-9-23(12-13)19-22-15-7-6-14(20)11-16(15)27-19/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,21,24)
InChIKeyQCIJQRZTEDJQJJ-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.16
Rot. Bonds7

About methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate

methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate (PubChem CID 155493792) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate
PubChem CID155493792
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Namemethyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C19H24ClN3O4/c1-26-18(25)5-2-8-21-17(24)10-13-4-3-9-23(12-13)19-22-15-7-6-14(20)11-16(15)27-19/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,21,24)
InChIKeyQCIJQRZTEDJQJJ-UHFFFAOYSA-N
XLogP3.16
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate
CID 154563768
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-propoxypropyl)acetamide
CID 154568516
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[2-(5-methylpyrazol-1-yl)ethyl]acetamide
CID 155499677
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
CID 154815842
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[1-(methoxymethyl)cyclopentyl]acetamide
CID 154565157
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 155505666
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 155509214
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[1-(2-methoxyethyl)cyclopropyl]acetamide
CID 154821093
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 154571479
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 154569863
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 154565362
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-piperazin-1-ylethanone
CID 154571204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate (CID 155493792) is methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate?
The InChIKey is QCIJQRZTEDJQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-26-18(25)5-2-8-21-17(24)10-13-4-3-9-23(12-13)19-22-15-7-6-14(20)11-16(15)27-19/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,21,24).
What are the key properties of methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate?
methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate has a molecular weight of 393.87 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]butanoate is sourced from PubChem (CID 155493792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).