N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide

C19H20N4O2 — CID 144716923

IUPACN-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide
SMILESCCCC(=O)c1ccc(-c2ccc3oc(N)nc3c2)cc1N/C=N/C
InChIInChI=1S/C19H20N4O2/c1-3-4-17(24)14-7-5-12(9-15(14)22-11-21-2)13-6-8-18-16(10-13)23-19(20)25-18/h5-11H,3-4H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyUYLVIDKXJJWPLT-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.13
Rot. Bonds6

About N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide

N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide (PubChem CID 144716923) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide
PubChem CID144716923
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide
SMILESCCCC(=O)c1ccc(-c2ccc3oc(N)nc3c2)cc1N/C=N/C
InChIInChI=1S/C19H20N4O2/c1-3-4-17(24)14-7-5-12(9-15(14)22-11-21-2)13-6-8-18-16(10-13)23-19(20)25-18/h5-11H,3-4H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyUYLVIDKXJJWPLT-UHFFFAOYSA-N
XLogP4.13
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide?
The IUPAC name of N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide (CID 144716923) is N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide is CCCC(=O)c1ccc(-c2ccc3oc(N)nc3c2)cc1N/C=N/C.
What is the InChIKey of N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide?
The InChIKey is UYLVIDKXJJWPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-3-4-17(24)14-7-5-12(9-15(14)22-11-21-2)13-6-8-18-16(10-13)23-19(20)25-18/h5-11H,3-4H2,1-2H3,(H2,20,23)(H,21,22).
What are the key properties of N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide?
N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide has a molecular weight of 336.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide is sourced from PubChem (CID 144716923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).