ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate

C26H35N5O4 — CID 42483061

IUPACethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCOc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C26H35N5O4/c1-2-34-26(33)31-17-15-30(16-18-31)25(32)21-5-7-23(8-6-21)29-13-9-22(10-14-29)28-12-19-35-24-4-3-11-27-20-24/h3-8,11,20,22,28H,2,9-10,12-19H2,1H3
InChIKeyIRKXJPFPNQOWCE-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.63
Rot. Bonds8

About ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 42483061) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
PubChem CID42483061
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Nameethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCOc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C26H35N5O4/c1-2-34-26(33)31-17-15-30(16-18-31)25(32)21-5-7-23(8-6-21)29-13-9-22(10-14-29)28-12-19-35-24-4-3-11-27-20-24/h3-8,11,20,22,28H,2,9-10,12-19H2,1H3
InChIKeyIRKXJPFPNQOWCE-UHFFFAOYSA-N
XLogP2.63
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate (CID 42483061) is ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCOc4cccnc4)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is IRKXJPFPNQOWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-2-34-26(33)31-17-15-30(16-18-31)25(32)21-5-7-23(8-6-21)29-13-9-22(10-14-29)28-12-19-35-24-4-3-11-27-20-24/h3-8,11,20,22,28H,2,9-10,12-19H2,1H3.
What are the key properties of ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42483061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).