N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

C31H35N5O2 — CID 59636723

IUPACN-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(c2ccccc2)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIInChI=1S/C31H35N5O2/c37-31(33-26-13-17-35(18-14-26)27-9-2-1-3-10-27)29-23-24-7-6-11-28(30(24)38-29)36-21-19-34(20-22-36)16-12-25-8-4-5-15-32-25/h1-11,15,23,26H,12-14,16-22H2,(H,33,37)
InChIKeyCIHLCQQNJXQNIW-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.59
Rot. Bonds7

About N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636723) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636723
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC NameN-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(c2ccccc2)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIInChI=1S/C31H35N5O2/c37-31(33-26-13-17-35(18-14-26)27-9-2-1-3-10-27)29-23-24-7-6-11-28(30(24)38-29)36-21-19-34(20-22-36)16-12-25-8-4-5-15-32-25/h1-11,15,23,26H,12-14,16-22H2,(H,33,37)
InChIKeyCIHLCQQNJXQNIW-UHFFFAOYSA-N
XLogP4.59
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636723) is N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is O=C(NC1CCN(c2ccccc2)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1.
What is the InChIKey of N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is CIHLCQQNJXQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c37-31(33-26-13-17-35(18-14-26)27-9-2-1-3-10-27)29-23-24-7-6-11-28(30(24)38-29)36-21-19-34(20-22-36)16-12-25-8-4-5-15-32-25/h1-11,15,23,26H,12-14,16-22H2,(H,33,37).
What are the key properties of N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpiperidin-4-yl)-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).