1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea

C21H27N3O2 — CID 86830614

IUPAC1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H27N3O2/c1-16(2)18-5-7-19(8-6-18)23-21(25)22-15-17-3-9-20(10-4-17)24-11-13-26-14-12-24/h3-10,16H,11-15H2,1-2H3,(H2,22,23,25)
InChIKeyWGDPSOQWIVLXHG-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.97
Rot. Bonds5

About 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea

1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 86830614) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID86830614
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H27N3O2/c1-16(2)18-5-7-19(8-6-18)23-21(25)22-15-17-3-9-20(10-4-17)24-11-13-26-14-12-24/h3-10,16H,11-15H2,1-2H3,(H2,22,23,25)
InChIKeyWGDPSOQWIVLXHG-UHFFFAOYSA-N
XLogP3.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 108899366
1-(4-morpholin-4-ylphenyl)-3-propylurea
CID 2788991
1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-(4-ethoxy-3-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86830758
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969375
1-(2-morpholin-4-ylpyrimidin-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 155957576
(4-morpholin-4-ylphenyl)methylurea
CID 142276122
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-phenylurea
CID 95238427
1-(3-methyl-1,2-thiazol-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 167814480

Frequently Asked Questions

What is the IUPAC name of 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea (CID 86830614) is 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NCc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is WGDPSOQWIVLXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16(2)18-5-7-19(8-6-18)23-21(25)22-15-17-3-9-20(10-4-17)24-11-13-26-14-12-24/h3-10,16H,11-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 353.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 86830614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).