1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea

C27H27Cl2N5O4 — CID 127044392

IUPAC1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea
SMILESO=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl2N5O4/c28-19-3-7-23(22(29)15-19)32-26(35)31-20-4-1-18(2-5-20)17-30-27-33-24-8-6-21(16-25(24)38-27)37-14-11-34-9-12-36-13-10-34/h1-8,15-16H,9-14,17H2,(H,30,33)(H2,31,32,35)
InChIKeyDYRKYYAYQSPMOS-UHFFFAOYSA-N
MW556.45 g/mol
LogP6.10
Rot. Bonds9

About 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea

1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea (PubChem CID 127044392) has the molecular formula C27H27Cl2N5O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea
PubChem CID127044392
Molecular FormulaC27H27Cl2N5O4
Molecular Weight556.45 g/mol
Exact Mass555.14
IUPAC Name1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea
SMILESO=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl2N5O4/c28-19-3-7-23(22(29)15-19)32-26(35)31-20-4-1-18(2-5-20)17-30-27-33-24-8-6-21(16-25(24)38-27)37-14-11-34-9-12-36-13-10-34/h1-8,15-16H,9-14,17H2,(H,30,33)(H2,31,32,35)
InChIKeyDYRKYYAYQSPMOS-UHFFFAOYSA-N
XLogP6.10
TPSA100.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea
CID 127044457
1-(5-chloro-2-methylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149169
6-chloro-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazol-2-amine
CID 171705164
1-(3,4-dichlorophenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 60590463
N-(2,4-dichlorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 27825531
2-(2,4-dichlorophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 979211
4-[[2-[(4-chlorophenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
CID 141187575
1-(2,4-dichlorophenyl)-3-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]urea
CID 78895981
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzoxazol-2-yl]phenyl]urea
CID 161058555
4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100686326
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105994
1-(3-chlorophenyl)-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea
CID 84559837

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea (CID 127044392) is 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea is O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea?
The InChIKey is DYRKYYAYQSPMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O4/c28-19-3-7-23(22(29)15-19)32-26(35)31-20-4-1-18(2-5-20)17-30-27-33-24-8-6-21(16-25(24)38-27)37-14-11-34-9-12-36-13-10-34/h1-8,15-16H,9-14,17H2,(H,30,33)(H2,31,32,35).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea?
1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea has a molecular weight of 556.45 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea is sourced from PubChem (CID 127044392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).