N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide

C32H33NO5 — CID 157080664

IUPACN-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)CO)N(Cc1ccccc1)C(=O)c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C32H33NO5/c34-23-30(35)12-5-2-8-19-38-31-13-7-6-11-28(31)22-33(21-25-9-3-1-4-10-25)32(36)27-16-14-26(15-17-27)29-18-20-37-24-29/h1,3-4,6-7,9-11,13-18,20,24,34H,2,5,8,12,19,21-23H2/i22D2
InChIKeyPPQDEZZQFYHYBF-CVKSOVQJSA-N
MW513.63 g/mol
LogP6.29
Rot. Bonds14

About N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide

N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide (PubChem CID 157080664) has the molecular formula C32H33NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide
PubChem CID157080664
Molecular FormulaC32H33NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC NameN-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)CO)N(Cc1ccccc1)C(=O)c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C32H33NO5/c34-23-30(35)12-5-2-8-19-38-31-13-7-6-11-28(31)22-33(21-25-9-3-1-4-10-25)32(36)27-16-14-26(15-17-27)29-18-20-37-24-29/h1,3-4,6-7,9-11,13-18,20,24,34H,2,5,8,12,19,21-23H2/i22D2
InChIKeyPPQDEZZQFYHYBF-CVKSOVQJSA-N
XLogP6.29
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide
CID 157202407
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid
CID 121270185
N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide;N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-2-ylbenzamide;N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 159786965
6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 121270426
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(furan-3-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-3-yl)benzoyl]-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-[4-(furan-3-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 160988338
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 140890704
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
N-benzyl-N-[deuterio-[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 121270438
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 121270741
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide?
The IUPAC name of N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide (CID 157080664) is N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide.
What is the SMILES notation for N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide?
The canonical SMILES for N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide is [2H]C([2H])(c1ccccc1OCCCCCC(=O)CO)N(Cc1ccccc1)C(=O)c1ccc(-c2ccoc2)cc1.
What is the InChIKey of N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide?
The InChIKey is PPQDEZZQFYHYBF-CVKSOVQJSA-N. The full InChI is InChI=1S/C32H33NO5/c34-23-30(35)12-5-2-8-19-38-31-13-7-6-11-28(31)22-33(21-25-9-3-1-4-10-25)32(36)27-16-14-26(15-17-27)29-18-20-37-24-29/h1,3-4,6-7,9-11,13-18,20,24,34H,2,5,8,12,19,21-23H2/i22D2.
What are the key properties of N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide?
N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide has a molecular weight of 513.63 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide is sourced from PubChem (CID 157080664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).