2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide

C17H17ClN4O — CID 169367890

IUPAC2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
SMILESCN(C)c1ccc(-c2nc3cc(/N=C(/N)CCl)ccc3o2)cc1
InChIInChI=1S/C17H17ClN4O/c1-22(2)13-6-3-11(4-7-13)17-21-14-9-12(20-16(19)10-18)5-8-15(14)23-17/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyMTWZLMXMZBEJLC-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.79
Rot. Bonds4

About 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide

2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide (PubChem CID 169367890) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
PubChem CID169367890
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
SMILESCN(C)c1ccc(-c2nc3cc(/N=C(/N)CCl)ccc3o2)cc1
InChIInChI=1S/C17H17ClN4O/c1-22(2)13-6-3-11(4-7-13)17-21-14-9-12(20-16(19)10-18)5-8-15(14)23-17/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyMTWZLMXMZBEJLC-UHFFFAOYSA-N
XLogP3.79
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide (CID 169367890) is 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide is CN(C)c1ccc(-c2nc3cc(/N=C(/N)CCl)ccc3o2)cc1.
What is the InChIKey of 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide?
The InChIKey is MTWZLMXMZBEJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-22(2)13-6-3-11(4-7-13)17-21-14-9-12(20-16(19)10-18)5-8-15(14)23-17/h3-9H,10H2,1-2H3,(H2,19,20).
What are the key properties of 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide?
2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide has a molecular weight of 328.80 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide is sourced from PubChem (CID 169367890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).