1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea

C18H28N6O4 — CID 167812139

IUPAC1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea
SMILESCNC(=O)NCC1CN(C(=O)C(=O)N2CCC(c3cnn(C)c3)CC2)CCO1
InChIInChI=1S/C18H28N6O4/c1-19-18(27)20-10-15-12-24(7-8-28-15)17(26)16(25)23-5-3-13(4-6-23)14-9-21-22(2)11-14/h9,11,13,15H,3-8,10,12H2,1-2H3,(H2,19,20,27)
InChIKeySQSSFXVJBQQHKP-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.72
Rot. Bonds3

About 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea

1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea (PubChem CID 167812139) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea
PubChem CID167812139
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea
SMILESCNC(=O)NCC1CN(C(=O)C(=O)N2CCC(c3cnn(C)c3)CC2)CCO1
InChIInChI=1S/C18H28N6O4/c1-19-18(27)20-10-15-12-24(7-8-28-15)17(26)16(25)23-5-3-13(4-6-23)14-9-21-22(2)11-14/h9,11,13,15H,3-8,10,12H2,1-2H3,(H2,19,20,27)
InChIKeySQSSFXVJBQQHKP-UHFFFAOYSA-N
XLogP-0.72
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(4-prop-2-enoylmorpholin-2-yl)methyl]urea
CID 139015420
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143795
3-(1-methylpyrazol-4-yl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 136529661
1-[[4-(4-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)morpholin-2-yl]methyl]-3-methylurea
CID 136565605
1-[(2S)-2-ethylmorpholin-4-yl]-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95977738
2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-N-(1-methylsulfinylpropan-2-yl)-2-oxoacetamide
CID 167756837
2-[(methylcarbamoylamino)methyl]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)morpholine-4-carboxamide
CID 167769496
2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 86773566
N-[(5-cyclobutyl-1,3,4-thiadiazol-2-yl)methyl]-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 167918114
N-[[(2R)-4-acetylmorpholin-2-yl]methyl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 125163832
[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 166211367
N-[(1-methylpyrazol-4-yl)methyl]-1-[4-(oxane-4-carbonyl)morpholin-2-yl]methanesulfonamide
CID 126822098

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea?
The IUPAC name of 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea (CID 167812139) is 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea is CNC(=O)NCC1CN(C(=O)C(=O)N2CCC(c3cnn(C)c3)CC2)CCO1.
What is the InChIKey of 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea?
The InChIKey is SQSSFXVJBQQHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-19-18(27)20-10-15-12-24(7-8-28-15)17(26)16(25)23-5-3-13(4-6-23)14-9-21-22(2)11-14/h9,11,13,15H,3-8,10,12H2,1-2H3,(H2,19,20,27).
What are the key properties of 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea?
1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea has a molecular weight of 392.46 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea is sourced from PubChem (CID 167812139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).