3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide

C19H19N3O5 — CID 123841694

IUPAC3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
SMILESO=C(C=Cc1cccc(C(=O)NN=Cc2ccc(OCCO)cc2)c1)NO
InChIInChI=1S/C19H19N3O5/c23-10-11-27-17-7-4-15(5-8-17)13-20-21-19(25)16-3-1-2-14(12-16)6-9-18(24)22-26/h1-9,12-13,23,26H,10-11H2,(H,21,25)(H,22,24)
InChIKeyNGYJYIPKBOTHTB-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.34
Rot. Bonds8

About 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide

3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide (PubChem CID 123841694) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
PubChem CID123841694
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
SMILESO=C(C=Cc1cccc(C(=O)NN=Cc2ccc(OCCO)cc2)c1)NO
InChIInChI=1S/C19H19N3O5/c23-10-11-27-17-7-4-15(5-8-17)13-20-21-19(25)16-3-1-2-14(12-16)6-9-18(24)22-26/h1-9,12-13,23,26H,10-11H2,(H,21,25)(H,22,24)
InChIKeyNGYJYIPKBOTHTB-UHFFFAOYSA-N
XLogP1.34
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 123812830
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137052218
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 88862108
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140
4-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 123393502
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
CID 118475581
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
CID 88862150
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(2-phenylmethoxyethylideneamino)benzamide
CID 123484801

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide (CID 123841694) is 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide is O=C(C=Cc1cccc(C(=O)NN=Cc2ccc(OCCO)cc2)c1)NO.
What is the InChIKey of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide?
The InChIKey is NGYJYIPKBOTHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-10-11-27-17-7-4-15(5-8-17)13-20-21-19(25)16-3-1-2-14(12-16)6-9-18(24)22-26/h1-9,12-13,23,26H,10-11H2,(H,21,25)(H,22,24).
What are the key properties of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide?
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 369.38 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 123841694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).