6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one

C16H19N3O2 — CID 43767742

IUPAC6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESC#CCN1CCC(Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C16H19N3O2/c1-2-7-19-8-5-12(6-9-19)17-13-3-4-15-14(10-13)18-16(20)11-21-15/h1,3-4,10,12,17H,5-9,11H2,(H,18,20)
InChIKeyORHLEZZPBFXXJI-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.53
Rot. Bonds3

About 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one

6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 43767742) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID43767742
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESC#CCN1CCC(Nc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C16H19N3O2/c1-2-7-19-8-5-12(6-9-19)17-13-3-4-15-14(10-13)18-16(20)11-21-15/h1,3-4,10,12,17H,5-9,11H2,(H,18,20)
InChIKeyORHLEZZPBFXXJI-UHFFFAOYSA-N
XLogP1.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 64594254
6-[(3-ethoxycyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112561898
6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 62871056
N-(1-prop-2-ynylpiperidin-4-yl)-1H-indazol-6-amine
CID 43790640
N-(3-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755634
N-(3-ethynylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755521
N-[4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenyl]acetamide
CID 43756950
6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115208592
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79908581

Frequently Asked Questions

What is the IUPAC name of 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one (CID 43767742) is 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one is C#CCN1CCC(Nc2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is ORHLEZZPBFXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-7-19-8-5-12(6-9-19)17-13-3-4-15-14(10-13)18-16(20)11-21-15/h1,3-4,10,12,17H,5-9,11H2,(H,18,20).
What are the key properties of 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one?
6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 285.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43767742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).