ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate

C27H36N4O3 — CID 26335358

IUPACethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C27H36N4O3/c1-2-34-27(33)31-18-16-30(17-19-31)25-12-14-29(15-13-25)24-10-8-22(9-11-24)20-26(32)28-21-23-6-4-3-5-7-23/h3-11,25H,2,12-21H2,1H3,(H,28,32)
InChIKeyDOXJYARSNQBZBI-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.29
Rot. Bonds7

About ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate

ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 26335358) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID26335358
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nameethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C27H36N4O3/c1-2-34-27(33)31-18-16-30(17-19-31)25-12-14-29(15-13-25)24-10-8-22(9-11-24)20-26(32)28-21-23-6-4-3-5-7-23/h3-11,25H,2,12-21H2,1H3,(H,28,32)
InChIKeyDOXJYARSNQBZBI-UHFFFAOYSA-N
XLogP3.29
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate
CID 126464692
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
ethyl 4-[5-(benzylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109231667
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528
ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 42425569
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide
CID 45208129
benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 69365153
N-[[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]methyl]-2-phenylacetamide
CID 11567045

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 26335358) is ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DOXJYARSNQBZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-2-34-27(33)31-18-16-30(17-19-31)25-12-14-29(15-13-25)24-10-8-22(9-11-24)20-26(32)28-21-23-6-4-3-5-7-23/h3-11,25H,2,12-21H2,1H3,(H,28,32).
What are the key properties of ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 26335358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).