(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol

C20H28N2O2 — CID 42196111

IUPAC(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cc3ccccc3o2)CC[C@H]1N1CCCCCC1
InChIInChI=1S/C20H28N2O2/c23-19-15-21(12-9-18(19)22-10-5-1-2-6-11-22)14-17-13-16-7-3-4-8-20(16)24-17/h3-4,7-8,13,18-19,23H,1-2,5-6,9-12,14-15H2/t18-,19-/m1/s1
InChIKeyXWIHUPSOWGKECQ-RTBURBONSA-N
MW328.46 g/mol
LogP3.24
Rot. Bonds3

About (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol

(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol (PubChem CID 42196111) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol
PubChem CID42196111
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cc3ccccc3o2)CC[C@H]1N1CCCCCC1
InChIInChI=1S/C20H28N2O2/c23-19-15-21(12-9-18(19)22-10-5-1-2-6-11-22)14-17-13-16-7-3-4-8-20(16)24-17/h3-4,7-8,13,18-19,23H,1-2,5-6,9-12,14-15H2/t18-,19-/m1/s1
InChIKeyXWIHUPSOWGKECQ-RTBURBONSA-N
XLogP3.24
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
CID 139674632
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
N-[[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241043
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
(3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 126431888
(3R,4R)-4-(azepan-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
CID 42286515
(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134712290
N-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
CID 70704731
4-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914619
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
CID 31015770
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol (CID 42196111) is (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol is O[C@@H]1CN(Cc2cc3ccccc3o2)CC[C@H]1N1CCCCCC1.
What is the InChIKey of (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol?
The InChIKey is XWIHUPSOWGKECQ-RTBURBONSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-19-15-21(12-9-18(19)22-10-5-1-2-6-11-22)14-17-13-16-7-3-4-8-20(16)24-17/h3-4,7-8,13,18-19,23H,1-2,5-6,9-12,14-15H2/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol?
(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol has a molecular weight of 328.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 42196111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).