N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

C29H33ClN4O3 — CID 10459355

IUPACN-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCCN(c1ccccc1)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.Cl
InChIInChI=1S/C29H32N4O3.ClH/c1-2-32(24-9-4-3-5-10-24)25-14-12-23(13-15-25)30-28(34)20-31-18-16-26(17-19-31)33-27-11-7-6-8-22(27)21-36-29(33)35;/h3-15,26H,2,16-21H2,1H3,(H,30,34);1H
InChIKeyPXENLCFDZRGEIX-UHFFFAOYSA-N
MW521.06 g/mol
LogP5.83
Rot. Bonds7

About N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 10459355) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID10459355
Molecular FormulaC29H33ClN4O3
Molecular Weight521.06 g/mol
Exact Mass520.22
IUPAC NameN-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCCN(c1ccccc1)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.Cl
InChIInChI=1S/C29H32N4O3.ClH/c1-2-32(24-9-4-3-5-10-24)25-14-12-23(13-15-25)30-28(34)20-31-18-16-26(17-19-31)33-27-11-7-6-8-22(27)21-36-29(33)35;/h3-15,26H,2,16-21H2,1H3,(H,30,34);1H
InChIKeyPXENLCFDZRGEIX-UHFFFAOYSA-N
XLogP5.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 10459355) is N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is CCN(c1ccccc1)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.Cl.
What is the InChIKey of N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is PXENLCFDZRGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.ClH/c1-2-32(24-9-4-3-5-10-24)25-14-12-23(13-15-25)30-28(34)20-31-18-16-26(17-19-31)33-27-11-7-6-8-22(27)21-36-29(33)35;/h3-15,26H,2,16-21H2,1H3,(H,30,34);1H.
What are the key properties of N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 521.06 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N-ethylanilino)phenyl]-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10459355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).