[4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate

C24H30N2O4 — CID 139650432

IUPAC[4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCN(C(=O)CCCC(=NO)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C24H30N2O4/c1-5-26(19-10-7-6-8-11-19)22(27)13-9-12-21(25-29)18-14-16-20(17-15-18)30-23(28)24(2,3)4/h6-8,10-11,14-17,29H,5,9,12-13H2,1-4H3
InChIKeyGYEFUCZXWPJTNC-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.04
Rot. Bonds8

About [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate

[4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 139650432) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID139650432
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCN(C(=O)CCCC(=NO)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C24H30N2O4/c1-5-26(19-10-7-6-8-11-19)22(27)13-9-12-21(25-29)18-14-16-20(17-15-18)30-23(28)24(2,3)4/h6-8,10-11,14-17,29H,5,9,12-13H2,1-4H3
InChIKeyGYEFUCZXWPJTNC-UHFFFAOYSA-N
XLogP5.04
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate (CID 139650432) is [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate is CCN(C(=O)CCCC(=NO)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is GYEFUCZXWPJTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-5-26(19-10-7-6-8-11-19)22(27)13-9-12-21(25-29)18-14-16-20(17-15-18)30-23(28)24(2,3)4/h6-8,10-11,14-17,29H,5,9,12-13H2,1-4H3.
What are the key properties of [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate?
[4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 410.51 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139650432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).