1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea

C22H31N5O3 — CID 146127438

IUPAC1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1ccccc1
InChIInChI=1S/C22H31N5O3/c1-4-18(19-8-6-5-7-9-19)10-23-22(29)25-20-11-24-27(14-20)15-21(28)26-12-16(2)30-17(3)13-26/h5-9,11,14,16-18H,4,10,12-13,15H2,1-3H3,(H2,23,25,29)
InChIKeyNWVKSZBRMZJNEB-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.83
Rot. Bonds7

About 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea

1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea (PubChem CID 146127438) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea.

Molecular Properties

Compound Name1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea
PubChem CID146127438
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1ccccc1
InChIInChI=1S/C22H31N5O3/c1-4-18(19-8-6-5-7-9-19)10-23-22(29)25-20-11-24-27(14-20)15-21(28)26-12-16(2)30-17(3)13-26/h5-9,11,14,16-18H,4,10,12-13,15H2,1-3H3,(H2,23,25,29)
InChIKeyNWVKSZBRMZJNEB-UHFFFAOYSA-N
XLogP2.83
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea
CID 170581058
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 119945711
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-phenylpropanamide;hydrochloride
CID 120593181
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-methylpentanamide;hydrochloride
CID 119800873
N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 136527820
(2S)-2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide
CID 119333433
1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea
CID 98768508
N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-imidazo[1,2-a]pyridin-2-ylacetamide
CID 167755992
1-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]cyclohexane-1-carboxamide
CID 119333431
N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]piperidine-4-carboxamide;hydrochloride
CID 119333412
N-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]cyclohexene-1-carboxamide
CID 124572592
N-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 96509334

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea?
The IUPAC name of 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea (CID 146127438) is 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea.
What is the SMILES notation for 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea?
The canonical SMILES for 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea is CCC(CNC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1ccccc1.
What is the InChIKey of 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea?
The InChIKey is NWVKSZBRMZJNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-18(19-8-6-5-7-9-19)10-23-22(29)25-20-11-24-27(14-20)15-21(28)26-12-16(2)30-17(3)13-26/h5-9,11,14,16-18H,4,10,12-13,15H2,1-3H3,(H2,23,25,29).
What are the key properties of 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea?
1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea has a molecular weight of 413.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea is sourced from PubChem (CID 146127438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).