ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate

C28H38N4O3 — CID 45174868

IUPACethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCC(C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C28H38N4O3/c1-3-35-28(34)32-19-17-31(18-20-32)27(33)24-9-11-26(12-10-24)30-15-13-25(14-16-30)29-21-22(2)23-7-5-4-6-8-23/h4-12,22,25,29H,3,13-21H2,1-2H3
InChIKeyZJAVKDCCBLIXRB-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.96
Rot. Bonds7

About ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 45174868) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
PubChem CID45174868
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Nameethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCC(C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C28H38N4O3/c1-3-35-28(34)32-19-17-31(18-20-32)27(33)24-9-11-26(12-10-24)30-15-13-25(14-16-30)29-21-22(2)23-7-5-4-6-8-23/h4-12,22,25,29H,3,13-21H2,1-2H3
InChIKeyZJAVKDCCBLIXRB-UHFFFAOYSA-N
XLogP3.96
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate (CID 45174868) is ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCC(C)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is ZJAVKDCCBLIXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-3-35-28(34)32-19-17-31(18-20-32)27(33)24-9-11-26(12-10-24)30-15-13-25(14-16-30)29-21-22(2)23-7-5-4-6-8-23/h4-12,22,25,29H,3,13-21H2,1-2H3.
What are the key properties of ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 45174868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).