[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C23H24ClN3O4 — CID 43041060

IUPAC[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(c2nc3ccccc3o2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O4/c1-15(17-5-4-6-18(24)13-17)25-21(28)14-30-22(29)16-9-11-27(12-10-16)23-26-19-7-2-3-8-20(19)31-23/h2-8,13,15-16H,9-12,14H2,1H3,(H,25,28)
InChIKeyPULXEEJBQRWKDO-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.12
Rot. Bonds6

About [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 43041060) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID43041060
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(c2nc3ccccc3o2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O4/c1-15(17-5-4-6-18(24)13-17)25-21(28)14-30-22(29)16-9-11-27(12-10-16)23-26-19-7-2-3-8-20(19)31-23/h2-8,13,15-16H,9-12,14H2,1H3,(H,25,28)
InChIKeyPULXEEJBQRWKDO-UHFFFAOYSA-N
XLogP4.12
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylprop-2-enyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846667
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685006
(2-chlorophenyl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685004
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 26002595
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-propan-2-ylurea
CID 121109518
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
[(2R)-3-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 35738120
1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16593464
N-[1-(3-chlorophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54913622

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 43041060) is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is CC(NC(=O)COC(=O)C1CCN(c2nc3ccccc3o2)CC1)c1cccc(Cl)c1.
What is the InChIKey of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is PULXEEJBQRWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-15(17-5-4-6-18(24)13-17)25-21(28)14-30-22(29)16-9-11-27(12-10-16)23-26-19-7-2-3-8-20(19)31-23/h2-8,13,15-16H,9-12,14H2,1H3,(H,25,28).
What are the key properties of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 43041060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).