N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide

C34H35NO4 — CID 157202407

IUPACN-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide
SMILES[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)CO)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H35NO4/c36-26-32(37)17-8-3-11-23-39-33-18-10-9-16-31(33)25-35(24-27-12-4-1-5-13-27)34(38)30-21-19-29(20-22-30)28-14-6-2-7-15-28/h1-2,4-7,9-10,12-16,18-22,36H,3,8,11,17,23-26H2/i24D
InChIKeyVABQVBUGYHSZOB-CORJAIEOSA-N
MW522.66 g/mol
LogP6.70
Rot. Bonds14

About N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide

N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide (PubChem CID 157202407) has the molecular formula C34H35NO4 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide
PubChem CID157202407
Molecular FormulaC34H35NO4
Molecular Weight522.66 g/mol
Exact Mass522.26
IUPAC NameN-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide
SMILES[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)CO)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H35NO4/c36-26-32(37)17-8-3-11-23-39-33-18-10-9-16-31(33)25-35(24-27-12-4-1-5-13-27)34(38)30-21-19-29(20-22-30)28-14-6-2-7-15-28/h1-2,4-7,9-10,12-16,18-22,36H,3,8,11,17,23-26H2/i24D
InChIKeyVABQVBUGYHSZOB-CORJAIEOSA-N
XLogP6.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide
CID 157080664
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 140890704
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
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
CID 121270600
N-benzyl-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-6-phenylpyridine-3-carboxamide
CID 147892037
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
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;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 158733228
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
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-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270636

Frequently Asked Questions

What is the IUPAC name of N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide (CID 157202407) is N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide is [2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)CO)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide?
The InChIKey is VABQVBUGYHSZOB-CORJAIEOSA-N. The full InChI is InChI=1S/C34H35NO4/c36-26-32(37)17-8-3-11-23-39-33-18-10-9-16-31(33)25-35(24-27-12-4-1-5-13-27)34(38)30-21-19-29(20-22-30)28-14-6-2-7-15-28/h1-2,4-7,9-10,12-16,18-22,36H,3,8,11,17,23-26H2/i24D.
What are the key properties of N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide?
N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide has a molecular weight of 522.66 g/mol, XLogP of 6.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 157202407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).