1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea

C24H29N3O2 — CID 112825463

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCC1CN(CCCNC(=O)Nc2cccc(C#Cc3ccccc3)c2)CC(C)O1
InChIInChI=1S/C24H29N3O2/c1-19-17-27(18-20(2)29-19)15-7-14-25-24(28)26-23-11-6-10-22(16-23)13-12-21-8-4-3-5-9-21/h3-6,8-11,16,19-20H,7,14-15,17-18H2,1-2H3,(H2,25,26,28)
InChIKeyXJDWLKRKMSXCSF-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.71
Rot. Bonds5

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825463) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825463
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCC1CN(CCCNC(=O)Nc2cccc(C#Cc3ccccc3)c2)CC(C)O1
InChIInChI=1S/C24H29N3O2/c1-19-17-27(18-20(2)29-19)15-7-14-25-24(28)26-23-11-6-10-22(16-23)13-12-21-8-4-3-5-9-21/h3-6,8-11,16,19-20H,7,14-15,17-18H2,1-2H3,(H2,25,26,28)
InChIKeyXJDWLKRKMSXCSF-UHFFFAOYSA-N
XLogP3.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylurea
CID 51333998
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide
CID 97039116
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-methylphenyl)urea
CID 51334002
1-(3-chlorophenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]urea
CID 42886916
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(3-ethylphenyl)urea
CID 51944777
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-pyridin-2-ylurea
CID 51084139
1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825525
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea
CID 47024854
2-amino-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119840992
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-hydroxybenzamide
CID 75451905

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825463) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea is CC1CN(CCCNC(=O)Nc2cccc(C#Cc3ccccc3)c2)CC(C)O1.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is XJDWLKRKMSXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-19-17-27(18-20(2)29-19)15-7-14-25-24(28)26-23-11-6-10-22(16-23)13-12-21-8-4-3-5-9-21/h3-6,8-11,16,19-20H,7,14-15,17-18H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 391.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).