[5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C29H37N3O3 — CID 45185458

IUPAC[5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCC(CN1CCC(O)(c2ccc3oc(C(=O)N4CCCN(C)CC4)cc3c2)CC1)c1ccccc1
InChIInChI=1S/C29H37N3O3/c1-22(23-7-4-3-5-8-23)21-31-15-11-29(34,12-16-31)25-9-10-26-24(19-25)20-27(35-26)28(33)32-14-6-13-30(2)17-18-32/h3-5,7-10,19-20,22,34H,6,11-18,21H2,1-2H3
InChIKeyOEGHOEKNSZFVMN-UHFFFAOYSA-N
MW475.63 g/mol
LogP4.30
Rot. Bonds5

About [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 45185458) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID45185458
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name[5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCC(CN1CCC(O)(c2ccc3oc(C(=O)N4CCCN(C)CC4)cc3c2)CC1)c1ccccc1
InChIInChI=1S/C29H37N3O3/c1-22(23-7-4-3-5-8-23)21-31-15-11-29(34,12-16-31)25-9-10-26-24(19-25)20-27(35-26)28(33)32-14-6-13-30(2)17-18-32/h3-5,7-10,19-20,22,34H,6,11-18,21H2,1-2H3
InChIKeyOEGHOEKNSZFVMN-UHFFFAOYSA-N
XLogP4.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[4-hydroxy-1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-thiomorpholin-4-ylmethanone
CID 26340692
[5-[4-hydroxy-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26398787
[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26349534
azetidin-1-yl-(5-propan-2-yl-1-benzofuran-2-yl)methanone
CID 176932569
5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26340936
3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
CID 42542289
5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26339834
(5-chloro-1-benzofuran-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95606878
[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 78865868
N-(1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 25292202
1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 63394374
(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403394

Frequently Asked Questions

What is the IUPAC name of [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 45185458) is [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CC(CN1CCC(O)(c2ccc3oc(C(=O)N4CCCN(C)CC4)cc3c2)CC1)c1ccccc1.
What is the InChIKey of [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is OEGHOEKNSZFVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-22(23-7-4-3-5-8-23)21-31-15-11-29(34,12-16-31)25-9-10-26-24(19-25)20-27(35-26)28(33)32-14-6-13-30(2)17-18-32/h3-5,7-10,19-20,22,34H,6,11-18,21H2,1-2H3.
What are the key properties of [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 475.63 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]-1-benzofuran-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 45185458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).