1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea

C22H21N5O2 — CID 11463344

IUPAC1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIInChI=1S/C22H21N5O2/c1-27(2)17-12-10-16(11-13-17)25-22(28)24-15-8-6-14(7-9-15)18-4-3-5-19-20(18)21(23)26-29-19/h3-13H,1-2H3,(H2,23,26)(H2,24,25,28)
InChIKeyJPOGTBHBEQUQSB-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.79
Rot. Bonds4

About 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 11463344) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID11463344
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIInChI=1S/C22H21N5O2/c1-27(2)17-12-10-16(11-13-17)25-22(28)24-15-8-6-14(7-9-15)18-4-3-5-19-20(18)21(23)26-29-19/h3-13H,1-2H3,(H2,23,26)(H2,24,25,28)
InChIKeyJPOGTBHBEQUQSB-UHFFFAOYSA-N
XLogP4.79
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3,5-dimethylphenyl)urea
CID 69397929
4-(4-aminophenyl)-1,2-benzoxazol-3-amine
CID 24768394
1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide
CID 118726109
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-(3-ethylphenyl)urea
CID 174506991
3-amino-N-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176103
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
1-[4-(dimethylamino)phenyl]-3-(1,2-oxazol-5-yl)urea
CID 108814115
3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174179
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 69169335
1-(2,6-dichlorophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108894872
3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176101
1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 100973286

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea (CID 11463344) is 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1.
What is the InChIKey of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is JPOGTBHBEQUQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-27(2)17-12-10-16(11-13-17)25-22(28)24-15-8-6-14(7-9-15)18-4-3-5-19-20(18)21(23)26-29-19/h3-13H,1-2H3,(H2,23,26)(H2,24,25,28).
What are the key properties of 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea?
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 387.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 11463344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).