pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate

C21H21N3O4 — CID 58417838

IUPACpyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
SMILESCc1ccc2oc(C(=O)N3CCN(C(=O)Oc4cccnc4)CC3)c(C)c2c1
InChIInChI=1S/C21H21N3O4/c1-14-5-6-18-17(12-14)15(2)19(28-18)20(25)23-8-10-24(11-9-23)21(26)27-16-4-3-7-22-13-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyNKEKFDLAXMDHMC-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.40
Rot. Bonds2

About pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate

pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate (PubChem CID 58417838) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
PubChem CID58417838
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namepyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
SMILESCc1ccc2oc(C(=O)N3CCN(C(=O)Oc4cccnc4)CC3)c(C)c2c1
InChIInChI=1S/C21H21N3O4/c1-14-5-6-18-17(12-14)15(2)19(28-18)20(25)23-8-10-24(11-9-23)21(26)27-16-4-3-7-22-13-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyNKEKFDLAXMDHMC-UHFFFAOYSA-N
XLogP3.40
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-3-yl 4-(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 58417895
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
CID 6979917
pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 156620508
pyridin-3-yl 4-(1-methylindole-2-carbonyl)piperazine-1-carboxylate
CID 46199909
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
(3,5-dimethyl-1-benzofuran-2-yl)-(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 70762419
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104764
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate (CID 58417838) is pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate is Cc1ccc2oc(C(=O)N3CCN(C(=O)Oc4cccnc4)CC3)c(C)c2c1.
What is the InChIKey of pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is NKEKFDLAXMDHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-5-6-18-17(12-14)15(2)19(28-18)20(25)23-8-10-24(11-9-23)21(26)27-16-4-3-7-22-13-16/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate?
pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 58417838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).