1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea

C17H18N4O2 — CID 118289402

IUPAC1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea
SMILESCc1ccc2oc(Nc3ccc(NC(=O)N(C)C)cc3)nc2c1
InChIInChI=1S/C17H18N4O2/c1-11-4-9-15-14(10-11)20-16(23-15)18-12-5-7-13(8-6-12)19-17(22)21(2)3/h4-10H,1-3H3,(H,18,20)(H,19,22)
InChIKeyXBYXZZSTUAYCAC-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.97
Rot. Bonds3

About 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea

1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea (PubChem CID 118289402) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea
PubChem CID118289402
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea
SMILESCc1ccc2oc(Nc3ccc(NC(=O)N(C)C)cc3)nc2c1
InChIInChI=1S/C17H18N4O2/c1-11-4-9-15-14(10-11)20-16(23-15)18-12-5-7-13(8-6-12)19-17(22)21(2)3/h4-10H,1-3H3,(H,18,20)(H,19,22)
InChIKeyXBYXZZSTUAYCAC-UHFFFAOYSA-N
XLogP3.97
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea (CID 118289402) is 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea is Cc1ccc2oc(Nc3ccc(NC(=O)N(C)C)cc3)nc2c1.
What is the InChIKey of 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea?
The InChIKey is XBYXZZSTUAYCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-4-9-15-14(10-11)20-16(23-15)18-12-5-7-13(8-6-12)19-17(22)21(2)3/h4-10H,1-3H3,(H,18,20)(H,19,22).
What are the key properties of 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea?
1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea has a molecular weight of 310.36 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]urea is sourced from PubChem (CID 118289402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).