N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide

C24H23N3O2 — CID 142923789

IUPACN-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide
SMILESNC(CNO)NC(=O)c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H23N3O2/c25-23(17-26-29)27-24(28)22-14-12-19(13-15-22)7-6-18-8-10-21(11-9-18)16-20-4-2-1-3-5-20/h1-5,8-15,23,26,29H,16-17,25H2,(H,27,28)
InChIKeyPAWDJVFGHIMPFS-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.67
Rot. Bonds6

About N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide

N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide (PubChem CID 142923789) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide
PubChem CID142923789
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC NameN-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide
SMILESNC(CNO)NC(=O)c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H23N3O2/c25-23(17-26-29)27-24(28)22-14-12-19(13-15-22)7-6-18-8-10-21(11-9-18)16-20-4-2-1-3-5-20/h1-5,8-15,23,26,29H,16-17,25H2,(H,27,28)
InChIKeyPAWDJVFGHIMPFS-UHFFFAOYSA-N
XLogP2.67
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
CID 68723730
1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 159007625
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
CID 158061303
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
CID 101132302
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-benzylbenzamide
CID 173218917
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
4-benzyl-N-ethylbenzamide
CID 134120069
4-(2-phenylethynyl)benzamide
CID 23130608
benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate
CID 102467085

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide?
The IUPAC name of N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide (CID 142923789) is N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide.
What is the SMILES notation for N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide?
The canonical SMILES for N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide is NC(CNO)NC(=O)c1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide?
The InChIKey is PAWDJVFGHIMPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c25-23(17-26-29)27-24(28)22-14-12-19(13-15-22)7-6-18-8-10-21(11-9-18)16-20-4-2-1-3-5-20/h1-5,8-15,23,26,29H,16-17,25H2,(H,27,28).
What are the key properties of N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide?
N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide has a molecular weight of 385.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-(hydroxyamino)ethyl]-4-[2-(4-benzylphenyl)ethynyl]benzamide is sourced from PubChem (CID 142923789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).