tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate

C31H31Cl2N3O4 — CID 20609031

IUPACtert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C31H31Cl2N3O4/c1-30(2,3)40-29(38)36-14-12-31(13-15-36,39-20-28(37)35-27-18-24(32)17-25(33)19-27)23-10-8-21(9-11-23)22-6-5-7-26(16-22)34-4/h5-11,16-19H,12-15,20H2,1-3H3,(H,35,37)
InChIKeyCBIWOQABQHPDRP-UHFFFAOYSA-N
MW580.51 g/mol
LogP8.09
Rot. Bonds6

About tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate (PubChem CID 20609031) has the molecular formula C31H31Cl2N3O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
PubChem CID20609031
Molecular FormulaC31H31Cl2N3O4
Molecular Weight580.51 g/mol
Exact Mass579.17
IUPAC Nametert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C31H31Cl2N3O4/c1-30(2,3)40-29(38)36-14-12-31(13-15-36,39-20-28(37)35-27-18-24(32)17-25(33)19-27)23-10-8-21(9-11-23)22-6-5-7-26(16-22)34-4/h5-11,16-19H,12-15,20H2,1-3H3,(H,35,37)
InChIKeyCBIWOQABQHPDRP-UHFFFAOYSA-N
XLogP8.09
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate 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

2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608944
2-[1-(4-acetylcyclohexyl)-4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608932
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10197028
tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 58423785
tert-butyl 4-[[(3,5-dichlorophenyl)carbamoyl-methylamino]methyl]-4-(4-iodophenyl)piperidine-1-carboxylate
CID 68534877
2-[4-[4-(3-cyanophenyl)phenyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608945
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674376
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
tert-butyl 4-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675499
2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane
CID 90913583
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate (CID 20609031) is tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate is [C-]#[N+]c1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate?
The InChIKey is CBIWOQABQHPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O4/c1-30(2,3)40-29(38)36-14-12-31(13-15-36,39-20-28(37)35-27-18-24(32)17-25(33)19-27)23-10-8-21(9-11-23)22-6-5-7-26(16-22)34-4/h5-11,16-19H,12-15,20H2,1-3H3,(H,35,37).
What are the key properties of tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate has a molecular weight of 580.51 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 20609031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).