N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide

C15H21N3O3 — CID 77057810

IUPACN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide
SMILESNC(Cc1ccc(NC(=O)CCC2CCCO2)cc1)=NO
InChIInChI=1S/C15H21N3O3/c16-14(18-20)10-11-3-5-12(6-4-11)17-15(19)8-7-13-2-1-9-21-13/h3-6,13,20H,1-2,7-10H2,(H2,16,18)(H,17,19)
InChIKeyXOKPXZPFYXSLKR-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.87
Rot. Bonds6

About N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide

N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide (PubChem CID 77057810) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide
PubChem CID77057810
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide
SMILESNC(Cc1ccc(NC(=O)CCC2CCCO2)cc1)=NO
InChIInChI=1S/C15H21N3O3/c16-14(18-20)10-11-3-5-12(6-4-11)17-15(19)8-7-13-2-1-9-21-13/h3-6,13,20H,1-2,7-10H2,(H2,16,18)(H,17,19)
InChIKeyXOKPXZPFYXSLKR-UHFFFAOYSA-N
XLogP1.87
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-[3-(oxolan-2-yl)propanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224410
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 77057653
N-[4-(2-chloroethyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 114299310
N-(4-bromophenyl)-3-(oxolan-2-yl)propanamide
CID 42956700
3-(oxolan-2-yl)-N-[4-[(propan-2-ylamino)methyl]phenyl]propanamide
CID 106910402
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide
CID 76982068
N'-hydroxy-2-[4-[3-(oxolan-2-yl)propoxy]phenyl]ethanimidamide
CID 77057892
N-(4-cyanophenyl)-3-(oxan-2-yl)propanamide
CID 63939812
N-(6-bromo-3-pyridinyl)-3-(oxolan-2-yl)propanamide
CID 103789254
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
N-[4-(4-ethoxyphenoxy)phenyl]-3-(oxolan-2-yl)propanamide
CID 55605765
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(oxolan-2-yl)propanamide
CID 82017155

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide?
The IUPAC name of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide (CID 77057810) is N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide?
The canonical SMILES for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide is NC(Cc1ccc(NC(=O)CCC2CCCO2)cc1)=NO.
What is the InChIKey of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide?
The InChIKey is XOKPXZPFYXSLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-14(18-20)10-11-3-5-12(6-4-11)17-15(19)8-7-13-2-1-9-21-13/h3-6,13,20H,1-2,7-10H2,(H2,16,18)(H,17,19).
What are the key properties of N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide?
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide has a molecular weight of 291.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 77057810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).