1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

C18H26N4O3 — CID 78893346

IUPAC1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCC(C)CN1CCC(NC(=O)Nc2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C18H26N4O3/c1-12(2)10-22-7-5-13(6-8-22)19-18(24)20-14-3-4-15-16(9-14)25-11-17(23)21-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,21,23)(H2,19,20,24)
InChIKeyCWRSJNIQLVWUKJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.26
Rot. Bonds4

About 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (PubChem CID 78893346) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
PubChem CID78893346
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCC(C)CN1CCC(NC(=O)Nc2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C18H26N4O3/c1-12(2)10-22-7-5-13(6-8-22)19-18(24)20-14-3-4-15-16(9-14)25-11-17(23)21-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,21,23)(H2,19,20,24)
InChIKeyCWRSJNIQLVWUKJ-UHFFFAOYSA-N
XLogP2.26
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 154754509
1-[1-(2-methylphenyl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893226
1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893280
(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
CID 126443130
7-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
CID 99854695
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 78893392
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893272
N-[1-(2-methylpropyl)indol-5-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 47080901
N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide;hydrochloride
CID 119279070
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (CID 78893346) is 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is CC(C)CN1CCC(NC(=O)Nc2ccc3c(c2)OCC(=O)N3)CC1.
What is the InChIKey of 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The InChIKey is CWRSJNIQLVWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12(2)10-22-7-5-13(6-8-22)19-18(24)20-14-3-4-15-16(9-14)25-11-17(23)21-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,21,23)(H2,19,20,24).
What are the key properties of 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea has a molecular weight of 346.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 78893346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).