1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea

C16H25N3O2 — CID 78896475

IUPAC1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea
SMILESCc1cc(N2CCOCC2)ccc1NC(=O)NC(C)(C)C
InChIInChI=1S/C16H25N3O2/c1-12-11-13(19-7-9-21-10-8-19)5-6-14(12)17-15(20)18-16(2,3)4/h5-6,11H,7-10H2,1-4H3,(H2,17,18,20)
InChIKeyTYDHQRFNEMVKSE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.75
Rot. Bonds2

About 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea

1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea (PubChem CID 78896475) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea
PubChem CID78896475
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea
SMILESCc1cc(N2CCOCC2)ccc1NC(=O)NC(C)(C)C
InChIInChI=1S/C16H25N3O2/c1-12-11-13(19-7-9-21-10-8-19)5-6-14(12)17-15(20)18-16(2,3)4/h5-6,11H,7-10H2,1-4H3,(H2,17,18,20)
InChIKeyTYDHQRFNEMVKSE-UHFFFAOYSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)butanamide
CID 71912712
4,5-dichloro-1-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)pyrrole-2-carboxamide
CID 154773651
1-[2-(4-fluorophenyl)ethyl]-3-(2-methyl-4-morpholin-4-ylphenyl)urea
CID 34692095
N-(2-methyl-4-morpholin-4-ylphenyl)thiophene-3-carboxamide
CID 39267225
1-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 111925893
3-(2-hydroxyphenyl)-N-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 46415307
(2R)-2-(2-methyl-4-morpholin-4-ylanilino)-1-morpholin-4-ylpropan-1-one
CID 94114537
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583
4-bromo-N-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrole-2-carboxamide
CID 55620636
3-[(2-methyl-4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoic acid
CID 90893627
1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
CID 94078542
6-methyl-2-(methylamino)-N-(2-methyl-4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
CID 136539683

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea (CID 78896475) is 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea is Cc1cc(N2CCOCC2)ccc1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea?
The InChIKey is TYDHQRFNEMVKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-11-13(19-7-9-21-10-8-19)5-6-14(12)17-15(20)18-16(2,3)4/h5-6,11H,7-10H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea?
1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea has a molecular weight of 291.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 78896475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).