1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea

C19H22N4O3 — CID 118782796

IUPAC1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea
SMILESCCN1C(=O)COc2ccc(NC(=O)NCCCc3ccccn3)cc21
InChIInChI=1S/C19H22N4O3/c1-2-23-16-12-15(8-9-17(16)26-13-18(23)24)22-19(25)21-11-5-7-14-6-3-4-10-20-14/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3,(H2,21,22,25)
InChIKeyDUSDFCTXICXHBS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.58
Rot. Bonds6

About 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea

1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea (PubChem CID 118782796) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea.

Molecular Properties

Compound Name1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea
PubChem CID118782796
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea
SMILESCCN1C(=O)COc2ccc(NC(=O)NCCCc3ccccn3)cc21
InChIInChI=1S/C19H22N4O3/c1-2-23-16-12-15(8-9-17(16)26-13-18(23)24)22-19(25)21-11-5-7-14-6-3-4-10-20-14/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3,(H2,21,22,25)
InChIKeyDUSDFCTXICXHBS-UHFFFAOYSA-N
XLogP2.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(2-pyridin-2-ylethyl)urea
CID 75522555
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 118776043
2-chloro-N-propyl-4-(3-pyridin-2-ylpropylcarbamoylamino)benzamide
CID 72871559
N-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxamide
CID 52904693
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 3550394
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97455447
1-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 47032165
5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42788114
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 42786104
6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423588
1-(4-methylphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 770306
1-[2-(methanesulfonamido)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 125130737

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea?
The IUPAC name of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea (CID 118782796) is 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea.
What is the SMILES notation for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea?
The canonical SMILES for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea is CCN1C(=O)COc2ccc(NC(=O)NCCCc3ccccn3)cc21.
What is the InChIKey of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea?
The InChIKey is DUSDFCTXICXHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-2-23-16-12-15(8-9-17(16)26-13-18(23)24)22-19(25)21-11-5-7-14-6-3-4-10-20-14/h3-4,6,8-10,12H,2,5,7,11,13H2,1H3,(H2,21,22,25).
What are the key properties of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea?
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea has a molecular weight of 354.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea is sourced from PubChem (CID 118782796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).