1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea

C22H33N5O2 — CID 86993137

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea
SMILESCc1cccc(C(CNC(=O)NCCCn2nc(C)cc2C)N2CCOCC2)c1
InChIInChI=1S/C22H33N5O2/c1-17-6-4-7-20(14-17)21(26-10-12-29-13-11-26)16-24-22(28)23-8-5-9-27-19(3)15-18(2)25-27/h4,6-7,14-15,21H,5,8-13,16H2,1-3H3,(H2,23,24,28)
InChIKeyABDUHSIBYJDLRP-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.57
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea (PubChem CID 86993137) 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)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea
PubChem CID86993137
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea
SMILESCc1cccc(C(CNC(=O)NCCCn2nc(C)cc2C)N2CCOCC2)c1
InChIInChI=1S/C22H33N5O2/c1-17-6-4-7-20(14-17)21(26-10-12-29-13-11-26)16-24-22(28)23-8-5-9-27-19(3)15-18(2)25-27/h4,6-7,14-15,21H,5,8-13,16H2,1-3H3,(H2,23,24,28)
InChIKeyABDUHSIBYJDLRP-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea
CID 110304148
2-chloro-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide;hydrochloride
CID 154856473
(2R)-2-amino-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 119849688
3-methyl-N-[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1,2-oxazole-5-carboxamide
CID 39226854
N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-methylsulfonylpropanamide
CID 110623787
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
2-(4-fluorophenyl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide
CID 112506492
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886859
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111278614
1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 86914201
3-amino-2-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide;dihydrochloride
CID 119849677

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea (CID 86993137) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea is Cc1cccc(C(CNC(=O)NCCCn2nc(C)cc2C)N2CCOCC2)c1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea?
The InChIKey is ABDUHSIBYJDLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17-6-4-7-20(14-17)21(26-10-12-29-13-11-26)16-24-22(28)23-8-5-9-27-19(3)15-18(2)25-27/h4,6-7,14-15,21H,5,8-13,16H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea has a molecular weight of 399.54 g/mol, XLogP of 2.57, 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)propyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea is sourced from PubChem (CID 86993137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).