1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea

C27H28ClN5O4 — CID 127044457

IUPAC1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(COc2ccc3nc(NCCN4CCOCC4)oc3c2)cc1
InChIInChI=1S/C27H28ClN5O4/c28-20-3-7-22(8-4-20)31-26(34)30-21-5-1-19(2-6-21)18-36-23-9-10-24-25(17-23)37-27(32-24)29-11-12-33-13-15-35-16-14-33/h1-10,17H,11-16,18H2,(H,29,32)(H2,30,31,34)
InChIKeyGZADLZDJISKUTO-UHFFFAOYSA-N
MW522.01 g/mol
LogP5.45
Rot. Bonds9

About 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea

1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea (PubChem CID 127044457) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea
PubChem CID127044457
Molecular FormulaC27H28ClN5O4
Molecular Weight522.01 g/mol
Exact Mass521.18
IUPAC Name1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(COc2ccc3nc(NCCN4CCOCC4)oc3c2)cc1
InChIInChI=1S/C27H28ClN5O4/c28-20-3-7-22(8-4-20)31-26(34)30-21-5-1-19(2-6-21)18-36-23-9-10-24-25(17-23)37-27(32-24)29-11-12-33-13-15-35-16-14-33/h1-10,17H,11-16,18H2,(H,29,32)(H2,30,31,34)
InChIKeyGZADLZDJISKUTO-UHFFFAOYSA-N
XLogP5.45
TPSA100.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea with MolForge

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Related Compounds

1-(2,4-dichlorophenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-2-yl]amino]methyl]phenyl]urea
CID 127044392
2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-ol
CID 142742784
6-chloro-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazol-2-amine
CID 171705164
1-(5-chloro-2-methylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149169
4-chloro-N-(2-morpholin-4-ylethyl)aniline
CID 28580807
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846
1-(1-methylindazol-5-yl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 69240065
N-(4-methoxyphenyl)-4-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 109207674
4-[[2-[(4-chlorophenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
CID 141187575
2-(4-chlorophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 108754563
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 24518315
6-(4-chlorophenoxy)-2-[4-(3-morpholin-4-ylpropyl)phenyl]-1,3-benzoxazole
CID 72945974

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea (CID 127044457) is 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(COc2ccc3nc(NCCN4CCOCC4)oc3c2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea?
The InChIKey is GZADLZDJISKUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c28-20-3-7-22(8-4-20)31-26(34)30-21-5-1-19(2-6-21)18-36-23-9-10-24-25(17-23)37-27(32-24)29-11-12-33-13-15-35-16-14-33/h1-10,17H,11-16,18H2,(H,29,32)(H2,30,31,34).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea has a molecular weight of 522.01 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea is sourced from PubChem (CID 127044457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).