1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea

C22H33N5O2 — CID 55740730

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)NCc2ccccc2CN2CCOCC2)n1
InChIInChI=1S/C22H33N5O2/c1-17(15-27-19(3)12-18(2)25-27)13-23-22(28)24-14-20-6-4-5-7-21(20)16-26-8-10-29-11-9-26/h4-7,12,17H,8-11,13-16H2,1-3H3,(H2,23,24,28)
InChIKeyHKESJIUGYJBXDI-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.47
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea (PubChem CID 55740730) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
PubChem CID55740730
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)NCc2ccccc2CN2CCOCC2)n1
InChIInChI=1S/C22H33N5O2/c1-17(15-27-19(3)12-18(2)25-27)13-23-22(28)24-14-20-6-4-5-7-21(20)16-26-8-10-29-11-9-26/h4-7,12,17H,8-11,13-16H2,1-3H3,(H2,23,24,28)
InChIKeyHKESJIUGYJBXDI-UHFFFAOYSA-N
XLogP2.47
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 94031608
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
CID 94181374
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51959587
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
2-methyl-3-(methylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 119834774
2-chloro-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 43346970
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936610
1-(1-cyclopropylethyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 134001880
1-methoxy-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 47160584
4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 86995154
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea (CID 55740730) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea is Cc1cc(C)n(CC(C)CNC(=O)NCc2ccccc2CN2CCOCC2)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The InChIKey is HKESJIUGYJBXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17(15-27-19(3)12-18(2)25-27)13-23-22(28)24-14-20-6-4-5-7-21(20)16-26-8-10-29-11-9-26/h4-7,12,17H,8-11,13-16H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea has a molecular weight of 399.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 55740730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).