(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

C19H22ClN3O3 — CID 110221629

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1nccn1CC1(O)CCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C19H22ClN3O3/c1-13-21-6-9-23(13)12-19(25)4-7-22(8-5-19)18(24)17-11-14-10-15(20)2-3-16(14)26-17/h2-3,6,9-10,17,25H,4-5,7-8,11-12H2,1H3
InChIKeyPFTUSYDNOYMFSB-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.20
Rot. Bonds3

About (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 110221629) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
PubChem CID110221629
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1nccn1CC1(O)CCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C19H22ClN3O3/c1-13-21-6-9-23(13)12-19(25)4-7-22(8-5-19)18(24)17-11-14-10-15(20)2-3-16(14)26-17/h2-3,6,9-10,17,25H,4-5,7-8,11-12H2,1H3
InChIKeyPFTUSYDNOYMFSB-UHFFFAOYSA-N
XLogP2.20
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (CID 110221629) is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is Cc1nccn1CC1(O)CCN(C(=O)C2Cc3cc(Cl)ccc3O2)CC1.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is PFTUSYDNOYMFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-13-21-6-9-23(13)12-19(25)4-7-22(8-5-19)18(24)17-11-14-10-15(20)2-3-16(14)26-17/h2-3,6,9-10,17,25H,4-5,7-8,11-12H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 375.86 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 110221629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).