ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate

C24H36N4O5 — CID 42372087

IUPACethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NC[C@H]4COCCO4)CC3)cc2)CC1
InChIInChI=1S/C24H36N4O5/c1-2-32-24(30)28-13-11-27(12-14-28)23(29)19-3-5-21(6-4-19)26-9-7-20(8-10-26)25-17-22-18-31-15-16-33-22/h3-6,20,22,25H,2,7-18H2,1H3/t22-/m0/s1
InChIKeyNDQPLKIHADUFFP-QFIPXVFZSA-N
MW460.58 g/mol
LogP1.57
Rot. Bonds6

About ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 42372087) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate
PubChem CID42372087
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Nameethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NC[C@H]4COCCO4)CC3)cc2)CC1
InChIInChI=1S/C24H36N4O5/c1-2-32-24(30)28-13-11-27(12-14-28)23(29)19-3-5-21(6-4-19)26-9-7-20(8-10-26)25-17-22-18-31-15-16-33-22/h3-6,20,22,25H,2,7-18H2,1H3/t22-/m0/s1
InChIKeyNDQPLKIHADUFFP-QFIPXVFZSA-N
XLogP1.57
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 45174868
N-[4-[4-(1,4-dioxan-2-ylmethylamino)piperidin-1-yl]phenyl]-2-phenoxyacetamide
CID 45179218
N-[4-[4-(1,4-dioxan-2-ylmethylamino)piperidin-1-yl]phenyl]-3-phenylpropanamide
CID 45177864
ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 42483061
ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 42162659
ethyl 4-[[6-(4-pyrrolidin-1-ylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45215721
ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
CID 71921314
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 118758178
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidin-1-yl]phenyl]-morpholin-4-ylmethanone
CID 118757978
ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate
CID 112984376
[4-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-1-yl]phenyl]-morpholin-4-ylmethanone
CID 26361591

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate (CID 42372087) is ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NC[C@H]4COCCO4)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is NDQPLKIHADUFFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-2-32-24(30)28-13-11-27(12-14-28)23(29)19-3-5-21(6-4-19)26-9-7-20(8-10-26)25-17-22-18-31-15-16-33-22/h3-6,20,22,25H,2,7-18H2,1H3/t22-/m0/s1.
What are the key properties of ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42372087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).