1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea

C21H26BrN3O3 — CID 60589914

IUPAC1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCc1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C21H26BrN3O3/c1-16-13-18(22)5-6-20(16)24-21(26)23-15-17-3-2-4-19(14-17)28-12-9-25-7-10-27-11-8-25/h2-6,13-14H,7-12,15H2,1H3,(H2,23,24,26)
InChIKeyIGFTYJQZPLPEKC-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.79
Rot. Bonds7

About 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea

1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea (PubChem CID 60589914) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
PubChem CID60589914
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
SMILESCc1cc(Br)ccc1NC(=O)NCc1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C21H26BrN3O3/c1-16-13-18(22)5-6-20(16)24-21(26)23-15-17-3-2-4-19(14-17)28-12-9-25-7-10-27-11-8-25/h2-6,13-14H,7-12,15H2,1H3,(H2,23,24,26)
InChIKeyIGFTYJQZPLPEKC-UHFFFAOYSA-N
XLogP3.79
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea with MolForge

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Related Compounds

1-benzyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 47079982
1-(3-ethylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 48638168
1-(3,4-dichlorophenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 60590463
3-amino-2-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]butanamide
CID 120503385
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 60589945
(2S)-2-amino-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]butanamide;dihydrochloride
CID 119865316
1-[2-(2-methoxyphenyl)ethyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 48567496
1-[(3-methoxyphenyl)methyl]-3-[4-(5-methyl-1H-pyrazol-4-yl)-2-(2-morpholin-4-ylethoxy)phenyl]urea
CID 45380560
2-amino-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799134
3-(4-methylpyrazol-1-yl)-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]propanamide
CID 48626511
1-(2-methylphenyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 87008869
(2R)-2-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]morpholine-4-carboxamide
CID 52512106

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea (CID 60589914) is 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea is Cc1cc(Br)ccc1NC(=O)NCc1cccc(OCCN2CCOCC2)c1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea?
The InChIKey is IGFTYJQZPLPEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-16-13-18(22)5-6-20(16)24-21(26)23-15-17-3-2-4-19(14-17)28-12-9-25-7-10-27-11-8-25/h2-6,13-14H,7-12,15H2,1H3,(H2,23,24,26).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea?
1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea has a molecular weight of 448.36 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea is sourced from PubChem (CID 60589914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).