(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate

C26H28N4O3 — CID 57455945

IUPAC(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)N2CCN(CCCc3ccccn3)CC2)cc1)c1ccccc1
InChIInChI=1S/C26H28N4O3/c31-25(21-7-2-1-3-8-21)28-23-11-13-24(14-12-23)33-26(32)30-19-17-29(18-20-30)16-6-10-22-9-4-5-15-27-22/h1-5,7-9,11-15H,6,10,16-20H2,(H,28,31)
InChIKeyDMLKAYVKKMDXCK-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.08
Rot. Bonds7

About (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate

(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate (PubChem CID 57455945) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
PubChem CID57455945
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)N2CCN(CCCc3ccccn3)CC2)cc1)c1ccccc1
InChIInChI=1S/C26H28N4O3/c31-25(21-7-2-1-3-8-21)28-23-11-13-24(14-12-23)33-26(32)30-19-17-29(18-20-30)16-6-10-22-9-4-5-15-27-22/h1-5,7-9,11-15H,6,10,16-20H2,(H,28,31)
InChIKeyDMLKAYVKKMDXCK-UHFFFAOYSA-N
XLogP4.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 87940474
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 57456083
[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 11386471
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
[4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 57455990
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 57456088
4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 161239986
phenyl 4-(4-aminobutyl)piperazine-1-carboxylate
CID 43252406
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57456182
N-(4-phenoxyphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 46666451
N-phenyl-2-(pyridin-2-ylmethoxy)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 56678904
(4-propoxyphenyl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 17013548

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate?
The IUPAC name of (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate (CID 57455945) is (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate.
What is the SMILES notation for (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate?
The canonical SMILES for (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate is O=C(Nc1ccc(OC(=O)N2CCN(CCCc3ccccn3)CC2)cc1)c1ccccc1.
What is the InChIKey of (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate?
The InChIKey is DMLKAYVKKMDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-25(21-7-2-1-3-8-21)28-23-11-13-24(14-12-23)33-26(32)30-19-17-29(18-20-30)16-6-10-22-9-4-5-15-27-22/h1-5,7-9,11-15H,6,10,16-20H2,(H,28,31).
What are the key properties of (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate?
(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate is sourced from PubChem (CID 57455945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).