4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide

C39H40N2O3 — CID 173155425

IUPAC4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc(-c3ccc(CC(NO)c4cccc(Oc5ccccc5)c4)cc3)cc2)cc1
InChIInChI=1S/C39H40N2O3/c1-2-3-5-9-29-14-16-31(17-15-29)28-40-39(42)34-24-22-33(23-25-34)32-20-18-30(19-21-32)26-38(41-43)35-10-8-13-37(27-35)44-36-11-6-4-7-12-36/h4,6-8,10-25,27,38,41,43H,2-3,5,9,26,28H2,1H3,(H,40,42)
InChIKeyNICLXIURRMQPTI-UHFFFAOYSA-N
MW584.76 g/mol
LogP9.07
Rot. Bonds14

About 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide

4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide (PubChem CID 173155425) has the molecular formula C39H40N2O3 and a molecular weight of 584.76 g/mol. Its IUPAC name is 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
PubChem CID173155425
Molecular FormulaC39H40N2O3
Molecular Weight584.76 g/mol
Exact Mass584.30
IUPAC Name4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc(-c3ccc(CC(NO)c4cccc(Oc5ccccc5)c4)cc3)cc2)cc1
InChIInChI=1S/C39H40N2O3/c1-2-3-5-9-29-14-16-31(17-15-29)28-40-39(42)34-24-22-33(23-25-34)32-20-18-30(19-21-32)26-38(41-43)35-10-8-13-37(27-35)44-36-11-6-4-7-12-36/h4,6-8,10-25,27,38,41,43H,2-3,5,9,26,28H2,1H3,(H,40,42)
InChIKeyNICLXIURRMQPTI-UHFFFAOYSA-N
XLogP9.07
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
CID 141074572
4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide
CID 143013733
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
4-acetamido-N-[(3-phenoxyphenyl)methyl]benzamide
CID 39022053
3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155687
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
CID 10745023
N-[[4-(butylcarbamoyl)phenyl]methyl]-6-phenoxypyridine-3-carboxamide
CID 78901073
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide?
The IUPAC name of 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide (CID 173155425) is 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide?
The canonical SMILES for 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide is CCCCCc1ccc(CNC(=O)c2ccc(-c3ccc(CC(NO)c4cccc(Oc5ccccc5)c4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide?
The InChIKey is NICLXIURRMQPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O3/c1-2-3-5-9-29-14-16-31(17-15-29)28-40-39(42)34-24-22-33(23-25-34)32-20-18-30(19-21-32)26-38(41-43)35-10-8-13-37(27-35)44-36-11-6-4-7-12-36/h4,6-8,10-25,27,38,41,43H,2-3,5,9,26,28H2,1H3,(H,40,42).
What are the key properties of 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide?
4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide has a molecular weight of 584.76 g/mol, XLogP of 9.07, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide is sourced from PubChem (CID 173155425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).