4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one

C22H26N4O3 — CID 133330580

IUPAC4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C(c1cccnc1NCCCN1C(=O)COc2ccccc21)N1CCCCC1
InChIInChI=1S/C22H26N4O3/c27-20-16-29-19-10-3-2-9-18(19)26(20)15-7-12-24-21-17(8-6-11-23-21)22(28)25-13-4-1-5-14-25/h2-3,6,8-11H,1,4-5,7,12-16H2,(H,23,24)
InChIKeyUBIVHUVBWVFBBE-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.94
Rot. Bonds6

About 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one

4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330580) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330580
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C(c1cccnc1NCCCN1C(=O)COc2ccccc21)N1CCCCC1
InChIInChI=1S/C22H26N4O3/c27-20-16-29-19-10-3-2-9-18(19)26(20)15-7-12-24-21-17(8-6-11-23-21)22(28)25-13-4-1-5-14-25/h2-3,6,8-11H,1,4-5,7,12-16H2,(H,23,24)
InChIKeyUBIVHUVBWVFBBE-UHFFFAOYSA-N
XLogP2.94
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330607
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid
CID 110169092
N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]cyclobutanecarboxamide
CID 110729830
N-cyclohexyl-3-[[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]propanamide
CID 135089182
4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330664

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one (CID 133330580) is 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one is O=C(c1cccnc1NCCCN1C(=O)COc2ccccc21)N1CCCCC1.
What is the InChIKey of 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is UBIVHUVBWVFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-20-16-29-19-10-3-2-9-18(19)26(20)15-7-12-24-21-17(8-6-11-23-21)22(28)25-13-4-1-5-14-25/h2-3,6,8-11H,1,4-5,7,12-16H2,(H,23,24).
What are the key properties of 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 394.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).