N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide

C20H21N3O5 — CID 78097501

IUPACN-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide
SMILESO=C(C=CC(=O)Nc1ccc(CN(CCO)C(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C20H21N3O5/c24-13-12-23(20(27)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)21-18(25)10-11-19(26)22-28/h1-11,24,28H,12-14H2,(H,21,25)(H,22,26)
InChIKeyPNNNWWJYYBAKAQ-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.32
Rot. Bonds8

About N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide

N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide (PubChem CID 78097501) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide.

Molecular Properties

Compound NameN-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide
PubChem CID78097501
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide
SMILESO=C(C=CC(=O)Nc1ccc(CN(CCO)C(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C20H21N3O5/c24-13-12-23(20(27)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)21-18(25)10-11-19(26)22-28/h1-11,24,28H,12-14H2,(H,21,25)(H,22,26)
InChIKeyPNNNWWJYYBAKAQ-UHFFFAOYSA-N
XLogP1.32
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide
CID 71523510
1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530
4-(acetamidomethyl)-N-benzyl-N-(2-hydroxyethyl)benzamide
CID 110880403
N-benzyl-N-(2-hydroxyethyl)-3-(propanoylamino)benzamide
CID 46988992
N-ethyl-N-(2-hydroxyethyl)-4-(phenylcarbamoylamino)benzamide
CID 78821680
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
4-acetamido-N,N-bis(2-hydroxyethyl)benzamide
CID 60653074
N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide
CID 103955560
1-N-(2-aminophenyl)-4-N-benzyl-4-N-(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 25052283
N-benzyl-2-bromo-N-(2-hydroxyethyl)benzamide
CID 3290123
N-benzyl-3-bromo-4-chloro-N-(2-hydroxyethyl)benzamide
CID 103844027
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720

Frequently Asked Questions

What is the IUPAC name of N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide?
The IUPAC name of N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide (CID 78097501) is N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide.
What is the SMILES notation for N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide?
The canonical SMILES for N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide is O=C(C=CC(=O)Nc1ccc(CN(CCO)C(=O)c2ccccc2)cc1)NO.
What is the InChIKey of N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide?
The InChIKey is PNNNWWJYYBAKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-13-12-23(20(27)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)21-18(25)10-11-19(26)22-28/h1-11,24,28H,12-14H2,(H,21,25)(H,22,26).
What are the key properties of N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide?
N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide has a molecular weight of 383.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[benzoyl(2-hydroxyethyl)amino]methyl]phenyl]-N'-hydroxybut-2-enediamide is sourced from PubChem (CID 78097501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).